4-(5-methylthiophen-3-yl)benzonitrile

C12H9NS — CID 86273509

IUPAC4-(5-methylthiophen-3-yl)benzonitrile
SMILESCc1cc(-c2ccc(C#N)cc2)cs1
InChIInChI=1S/C12H9NS/c1-9-6-12(8-14-9)11-4-2-10(7-13)3-5-11/h2-6,8H,1H3
InChIKeyDRJMHWWLPXDPEM-UHFFFAOYSA-N
MW199.28 g/mol
LogP3.60
Rot. Bonds1

About 4-(5-methylthiophen-3-yl)benzonitrile

4-(5-methylthiophen-3-yl)benzonitrile (PubChem CID 86273509) has the molecular formula C12H9NS and a molecular weight of 199.28 g/mol. Its IUPAC name is 4-(5-methylthiophen-3-yl)benzonitrile.

Molecular Properties

Compound Name4-(5-methylthiophen-3-yl)benzonitrile
PubChem CID86273509
Molecular FormulaC12H9NS
Molecular Weight199.28 g/mol
Exact Mass199.05
IUPAC Name4-(5-methylthiophen-3-yl)benzonitrile
SMILESCc1cc(-c2ccc(C#N)cc2)cs1
InChIInChI=1S/C12H9NS/c1-9-6-12(8-14-9)11-4-2-10(7-13)3-5-11/h2-6,8H,1H3
InChIKeyDRJMHWWLPXDPEM-UHFFFAOYSA-N
XLogP3.60
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-Phenylthiophene
CID 75473
2-Phenylthiophene
CID 69999
Benzo[b]thiophene-3-acetonitrile
CID 76681
3-Methyl-4-phenylthiophene
CID 11993868
Mls002704093
CID 268534
Benzo[b]thiophene-3-carbonitrile
CID 11435093
(E)-3-[4-(4-cyanophenyl)thiophen-2-yl]-2-methylprop-2-enamide
CID 127032200
2-(4-Methylphenyl)thiophene
CID 4128466
4-[(E)-2-cyano-2-thiophen-2-ylethenyl]benzonitrile
CID 155534254
4-(2,2'-Bithiophen-5-YL)benzonitrile
CID 23156964
(E)-3-phenyl-2-thiophen-2-ylprop-2-enenitrile
CID 819034
2-Benzylthiophene
CID 139391

Frequently Asked Questions

What is the IUPAC name of 4-(5-methylthiophen-3-yl)benzonitrile?
The IUPAC name of 4-(5-methylthiophen-3-yl)benzonitrile (CID 86273509) is 4-(5-methylthiophen-3-yl)benzonitrile.
What is the SMILES notation for 4-(5-methylthiophen-3-yl)benzonitrile?
The canonical SMILES for 4-(5-methylthiophen-3-yl)benzonitrile is Cc1cc(-c2ccc(C#N)cc2)cs1.
What is the InChIKey of 4-(5-methylthiophen-3-yl)benzonitrile?
The InChIKey is DRJMHWWLPXDPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NS/c1-9-6-12(8-14-9)11-4-2-10(7-13)3-5-11/h2-6,8H,1H3.
What are the key properties of 4-(5-methylthiophen-3-yl)benzonitrile?
4-(5-methylthiophen-3-yl)benzonitrile has a molecular weight of 199.28 g/mol, XLogP of 3.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methylthiophen-3-yl)benzonitrile is sourced from PubChem (CID 86273509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).