7-methyl-1-benzothiophene-5-carbonitrile

C10H7NS — CID 130050617

IUPAC7-methyl-1-benzothiophene-5-carbonitrile
SMILESCc1cc(C#N)cc2ccsc12
InChIInChI=1S/C10H7NS/c1-7-4-8(6-11)5-9-2-3-12-10(7)9/h2-5H,1H3
InChIKeySHVBANIQEVVQQO-UHFFFAOYSA-N
MW173.24 g/mol
LogP3.08
Rot. Bonds

About 7-methyl-1-benzothiophene-5-carbonitrile

7-methyl-1-benzothiophene-5-carbonitrile (PubChem CID 130050617) has the molecular formula C10H7NS and a molecular weight of 173.24 g/mol. Its IUPAC name is 7-methyl-1-benzothiophene-5-carbonitrile.

Molecular Properties

Compound Name7-methyl-1-benzothiophene-5-carbonitrile
PubChem CID130050617
Molecular FormulaC10H7NS
Molecular Weight173.24 g/mol
Exact Mass173.03
IUPAC Name7-methyl-1-benzothiophene-5-carbonitrile
SMILESCc1cc(C#N)cc2ccsc12
InChIInChI=1S/C10H7NS/c1-7-4-8(6-11)5-9-2-3-12-10(7)9/h2-5H,1H3
InChIKeySHVBANIQEVVQQO-UHFFFAOYSA-N
XLogP3.08
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.24
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-1-benzothiophene-5-carbonitrile?
The IUPAC name of 7-methyl-1-benzothiophene-5-carbonitrile (CID 130050617) is 7-methyl-1-benzothiophene-5-carbonitrile.
What is the SMILES notation for 7-methyl-1-benzothiophene-5-carbonitrile?
The canonical SMILES for 7-methyl-1-benzothiophene-5-carbonitrile is Cc1cc(C#N)cc2ccsc12.
What is the InChIKey of 7-methyl-1-benzothiophene-5-carbonitrile?
The InChIKey is SHVBANIQEVVQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NS/c1-7-4-8(6-11)5-9-2-3-12-10(7)9/h2-5H,1H3.
What are the key properties of 7-methyl-1-benzothiophene-5-carbonitrile?
7-methyl-1-benzothiophene-5-carbonitrile has a molecular weight of 173.24 g/mol, XLogP of 3.08, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-1-benzothiophene-5-carbonitrile is sourced from PubChem (CID 130050617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).