2-(5-methyl-1-benzothiophen-3-yl)acetonitrile

C11H9NS — CID 738617

IUPAC2-(5-methyl-1-benzothiophen-3-yl)acetonitrile
SMILESCc1ccc2scc(CC#N)c2c1
InChIInChI=1S/C11H9NS/c1-8-2-3-11-10(6-8)9(4-5-12)7-13-11/h2-3,6-7H,4H2,1H3
InChIKeyRRLULFXAPBEUDL-UHFFFAOYSA-N
MW187.27 g/mol
LogP3.28
Rot. Bonds1

About 2-(5-methyl-1-benzothiophen-3-yl)acetonitrile

2-(5-methyl-1-benzothiophen-3-yl)acetonitrile (PubChem CID 738617) has the molecular formula C11H9NS and a molecular weight of 187.27 g/mol. Its IUPAC name is 2-(5-methyl-1-benzothiophen-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(5-methyl-1-benzothiophen-3-yl)acetonitrile
PubChem CID738617
Molecular FormulaC11H9NS
Molecular Weight187.27 g/mol
Exact Mass187.05
IUPAC Name2-(5-methyl-1-benzothiophen-3-yl)acetonitrile
SMILESCc1ccc2scc(CC#N)c2c1
InChIInChI=1S/C11H9NS/c1-8-2-3-11-10(6-8)9(4-5-12)7-13-11/h2-3,6-7H,4H2,1H3
InChIKeyRRLULFXAPBEUDL-UHFFFAOYSA-N
XLogP3.28
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.27
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-1-benzothiophen-3-yl)acetonitrile?
The IUPAC name of 2-(5-methyl-1-benzothiophen-3-yl)acetonitrile (CID 738617) is 2-(5-methyl-1-benzothiophen-3-yl)acetonitrile.
What is the SMILES notation for 2-(5-methyl-1-benzothiophen-3-yl)acetonitrile?
The canonical SMILES for 2-(5-methyl-1-benzothiophen-3-yl)acetonitrile is Cc1ccc2scc(CC#N)c2c1.
What is the InChIKey of 2-(5-methyl-1-benzothiophen-3-yl)acetonitrile?
The InChIKey is RRLULFXAPBEUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NS/c1-8-2-3-11-10(6-8)9(4-5-12)7-13-11/h2-3,6-7H,4H2,1H3.
What are the key properties of 2-(5-methyl-1-benzothiophen-3-yl)acetonitrile?
2-(5-methyl-1-benzothiophen-3-yl)acetonitrile has a molecular weight of 187.27 g/mol, XLogP of 3.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-1-benzothiophen-3-yl)acetonitrile is sourced from PubChem (CID 738617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).