4-[(4-methoxyphenyl)methylsulfanyl]benzene-1,2-dicarbonitrile

C16H12N2OS — CID 71461237

IUPAC4-[(4-methoxyphenyl)methylsulfanyl]benzene-1,2-dicarbonitrile
SMILESCOc1ccc(CSc2ccc(C#N)c(C#N)c2)cc1
InChIInChI=1S/C16H12N2OS/c1-19-15-5-2-12(3-6-15)11-20-16-7-4-13(9-17)14(8-16)10-18/h2-8H,11H2,1H3
InChIKeyYHCZXFMMLCIXRP-UHFFFAOYSA-N
MW280.35 g/mol
LogP3.73
Rot. Bonds4

About 4-[(4-methoxyphenyl)methylsulfanyl]benzene-1,2-dicarbonitrile

4-[(4-methoxyphenyl)methylsulfanyl]benzene-1,2-dicarbonitrile (PubChem CID 71461237) has the molecular formula C16H12N2OS and a molecular weight of 280.35 g/mol. Its IUPAC name is 4-[(4-methoxyphenyl)methylsulfanyl]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[(4-methoxyphenyl)methylsulfanyl]benzene-1,2-dicarbonitrile
PubChem CID71461237
Molecular FormulaC16H12N2OS
Molecular Weight280.35 g/mol
Exact Mass280.07
IUPAC Name4-[(4-methoxyphenyl)methylsulfanyl]benzene-1,2-dicarbonitrile
SMILESCOc1ccc(CSc2ccc(C#N)c(C#N)c2)cc1
InChIInChI=1S/C16H12N2OS/c1-19-15-5-2-12(3-6-15)11-20-16-7-4-13(9-17)14(8-16)10-18/h2-8H,11H2,1H3
InChIKeyYHCZXFMMLCIXRP-UHFFFAOYSA-N
XLogP3.73
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 44564582
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CID 44564581
4-(2-(Ethylthio)phenoxy)-2-(trifluoromethyl)benzonitrile
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4-[(4-Methoxybenzyl)thio]benzonitrile
CID 59601689
4-(2-Methoxyphenylthio)-2-(trifluoromethyl)benzonitrile
CID 44565203
3-(4-Methoxyphenyl)-2-[(4-methylphenyl)sulfonyl]acrylonitrile
CID 1576847
2-[(Z)-1-cyano-2-(4-methoxyphenyl)ethenyl]benzonitrile
CID 13048080
Benzene, 1-methoxy-4-(1-(phenylthio)propyl)-
CID 3045429
p-(1-(p-Tolylthio)butyl)anisole
CID 3045430
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CID 3045432
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CID 86172799

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxyphenyl)methylsulfanyl]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-[(4-methoxyphenyl)methylsulfanyl]benzene-1,2-dicarbonitrile (CID 71461237) is 4-[(4-methoxyphenyl)methylsulfanyl]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[(4-methoxyphenyl)methylsulfanyl]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[(4-methoxyphenyl)methylsulfanyl]benzene-1,2-dicarbonitrile is COc1ccc(CSc2ccc(C#N)c(C#N)c2)cc1.
What is the InChIKey of 4-[(4-methoxyphenyl)methylsulfanyl]benzene-1,2-dicarbonitrile?
The InChIKey is YHCZXFMMLCIXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2OS/c1-19-15-5-2-12(3-6-15)11-20-16-7-4-13(9-17)14(8-16)10-18/h2-8H,11H2,1H3.
What are the key properties of 4-[(4-methoxyphenyl)methylsulfanyl]benzene-1,2-dicarbonitrile?
4-[(4-methoxyphenyl)methylsulfanyl]benzene-1,2-dicarbonitrile has a molecular weight of 280.35 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxyphenyl)methylsulfanyl]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 71461237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).