O-(4-Cyanophenyl) O,S-dimethyl phosphorothioate

ChemSpider ID: 14337264
Molecular Formula: C₉H₁₀NO₃PS
Monoisotopic mass: 243.011902 Da
Systematic name

O-(4-Cyanophenyl) O,S-dimethyl phosphorothioate
SMILES and InChIs

SMILES:

O=P(SC)(Oc1ccc(cc1)C#N)OC Copied

Std. InChI:

InChI=1S/C9H10NO3PS/c1-12-14(11,15-2)13-9-5-3-8(7-10)4-6-9/h3-6H,1-2H3 Copied

Std. InChIKey:

ASTXZINXNJLZNK-UHFFFAOYSA-N Copied

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Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	1.271	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	1.27	ACD/LogD (pH 7.4):	1.27
ACD/BCF (pH 5.5):	5.45	ACD/BCF (pH 7.4):	5.45
ACD/KOC (pH 5.5):	117.08	ACD/KOC (pH 7.4):	117.08
#H bond acceptors:	4	#H bond donors:	0
#Freely Rotating Bonds:	4	Polar Surface Area:	94.43 Å²
Index of Refraction:	1.547	Molar Refractivity:	58.813 cm³
Molar Volume:	185.384 cm³	Polarizability:	23.315 10^-24cm³
Surface Tension:	51.1629981994629 dyne/cm	Density:	1.312 g/cm³
Flash Point:	170.483 °C	Enthalpy of Vaporization:	60.375 kJ/mol
Boiling Point:	358.281 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

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Spectra

CIFs

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SimBioSys LASSO

Category	Target	PDB Code	LASSO Score
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.12
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.06
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Kinases	HSP90, human heat shock protein 90	1uy6	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Other Enzymes	HIVPR, HIV protease	1hpx	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.01
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Serine Proteases	Thrombin	1ba8	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00

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O-(4-Cyanophenyl) O,S-dimethyl phosphorothioate

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Std. InChI:

Std. InChIKey:

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O-(4-Cyanophenyl) O,S-dimethyl phosphorothioate

SMILES:

Std. InChI:

Std. InChIKey:

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Properties

Spectra

CIFs

Patents

Pharmacological Links

SimBioSys LASSO

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