2-(5-chloro-3-methyl-1-benzothiophen-7-yl)acetonitrile

C11H8ClNS — CID 130839939

IUPAC2-(5-chloro-3-methyl-1-benzothiophen-7-yl)acetonitrile
SMILESCc1csc2c(CC#N)cc(Cl)cc12
InChIInChI=1S/C11H8ClNS/c1-7-6-14-11-8(2-3-13)4-9(12)5-10(7)11/h4-6H,2H2,1H3
InChIKeyLIRYFQVBOVJIPD-UHFFFAOYSA-N
MW221.71 g/mol
LogP3.93
Rot. Bonds1

About 2-(5-chloro-3-methyl-1-benzothiophen-7-yl)acetonitrile

2-(5-chloro-3-methyl-1-benzothiophen-7-yl)acetonitrile (PubChem CID 130839939) has the molecular formula C11H8ClNS and a molecular weight of 221.71 g/mol. Its IUPAC name is 2-(5-chloro-3-methyl-1-benzothiophen-7-yl)acetonitrile.

Molecular Properties

Compound Name2-(5-chloro-3-methyl-1-benzothiophen-7-yl)acetonitrile
PubChem CID130839939
Molecular FormulaC11H8ClNS
Molecular Weight221.71 g/mol
Exact Mass221.01
IUPAC Name2-(5-chloro-3-methyl-1-benzothiophen-7-yl)acetonitrile
SMILESCc1csc2c(CC#N)cc(Cl)cc12
InChIInChI=1S/C11H8ClNS/c1-7-6-14-11-8(2-3-13)4-9(12)5-10(7)11/h4-6H,2H2,1H3
InChIKeyLIRYFQVBOVJIPD-UHFFFAOYSA-N
XLogP3.93
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.71
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-3-methyl-1-benzothiophen-7-yl)acetonitrile?
The IUPAC name of 2-(5-chloro-3-methyl-1-benzothiophen-7-yl)acetonitrile (CID 130839939) is 2-(5-chloro-3-methyl-1-benzothiophen-7-yl)acetonitrile.
What is the SMILES notation for 2-(5-chloro-3-methyl-1-benzothiophen-7-yl)acetonitrile?
The canonical SMILES for 2-(5-chloro-3-methyl-1-benzothiophen-7-yl)acetonitrile is Cc1csc2c(CC#N)cc(Cl)cc12.
What is the InChIKey of 2-(5-chloro-3-methyl-1-benzothiophen-7-yl)acetonitrile?
The InChIKey is LIRYFQVBOVJIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNS/c1-7-6-14-11-8(2-3-13)4-9(12)5-10(7)11/h4-6H,2H2,1H3.
What are the key properties of 2-(5-chloro-3-methyl-1-benzothiophen-7-yl)acetonitrile?
2-(5-chloro-3-methyl-1-benzothiophen-7-yl)acetonitrile has a molecular weight of 221.71 g/mol, XLogP of 3.93, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-3-methyl-1-benzothiophen-7-yl)acetonitrile is sourced from PubChem (CID 130839939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).