4-[(4-methoxyphenyl)methylsulfanyl]benzonitrile

C15H13NOS — CID 59601689

IUPAC4-[(4-methoxyphenyl)methylsulfanyl]benzonitrile
SMILESCOc1ccc(CSc2ccc(C#N)cc2)cc1
InChIInChI=1S/C15H13NOS/c1-17-14-6-2-13(3-7-14)11-18-15-8-4-12(10-16)5-9-15/h2-9H,11H2,1H3
InChIKeyQCBZEQPRSNEPNA-UHFFFAOYSA-N
MW255.34 g/mol
LogP3.86
Rot. Bonds4

About 4-[(4-methoxyphenyl)methylsulfanyl]benzonitrile

4-[(4-methoxyphenyl)methylsulfanyl]benzonitrile (PubChem CID 59601689) has the molecular formula C15H13NOS and a molecular weight of 255.34 g/mol. Its IUPAC name is 4-[(4-methoxyphenyl)methylsulfanyl]benzonitrile.

Molecular Properties

Compound Name4-[(4-methoxyphenyl)methylsulfanyl]benzonitrile
PubChem CID59601689
Molecular FormulaC15H13NOS
Molecular Weight255.34 g/mol
Exact Mass255.07
IUPAC Name4-[(4-methoxyphenyl)methylsulfanyl]benzonitrile
SMILESCOc1ccc(CSc2ccc(C#N)cc2)cc1
InChIInChI=1S/C15H13NOS/c1-17-14-6-2-13(3-7-14)11-18-15-8-4-12(10-16)5-9-15/h2-9H,11H2,1H3
InChIKeyQCBZEQPRSNEPNA-UHFFFAOYSA-N
XLogP3.86
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,6-Dimethylphenylthio)-2-methoxybenzonitrile
CID 44157041
4-(Butylthio)-2-methoxybenzonitrile
CID 44564582
1-Iodo-4-[(4-methoxyphenyl)sulfanylmethyl]benzene
CID 65489349
4-(Isopropylthio)-2-methoxybenzonitrile
CID 44157042
4-(Mesitylthio)-2-methoxybenzonitrile
CID 44564580
2-Methoxy-4-(propylthio)benzonitrile
CID 44564581
4-(Cyclopropylmethylthio)-2-methoxybenzonitrile
CID 44564583
4-(Cyclobutylmethylthio)-2-methoxybenzonitrile
CID 44564584
2-Methoxy-4-(2-methoxyphenylthio)benzonitrile
CID 44565206
3-Methoxy-4'-methylthio-trans-stilbene
CID 70695190
2-Fluoro-6-[4-(methylthio)phenoxy]benzonitrile
CID 621198
4-(Isopentylthio)-2-methoxybenzonitrile
CID 44564585

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxyphenyl)methylsulfanyl]benzonitrile?
The IUPAC name of 4-[(4-methoxyphenyl)methylsulfanyl]benzonitrile (CID 59601689) is 4-[(4-methoxyphenyl)methylsulfanyl]benzonitrile.
What is the SMILES notation for 4-[(4-methoxyphenyl)methylsulfanyl]benzonitrile?
The canonical SMILES for 4-[(4-methoxyphenyl)methylsulfanyl]benzonitrile is COc1ccc(CSc2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[(4-methoxyphenyl)methylsulfanyl]benzonitrile?
The InChIKey is QCBZEQPRSNEPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NOS/c1-17-14-6-2-13(3-7-14)11-18-15-8-4-12(10-16)5-9-15/h2-9H,11H2,1H3.
What are the key properties of 4-[(4-methoxyphenyl)methylsulfanyl]benzonitrile?
4-[(4-methoxyphenyl)methylsulfanyl]benzonitrile has a molecular weight of 255.34 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxyphenyl)methylsulfanyl]benzonitrile is sourced from PubChem (CID 59601689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).