2-(1-benzothiophen-3-ylmethyl)butanenitrile

C13H13NS — CID 116931610

IUPAC2-(1-benzothiophen-3-ylmethyl)butanenitrile
SMILESCCC(C#N)Cc1csc2ccccc12
InChIInChI=1S/C13H13NS/c1-2-10(8-14)7-11-9-15-13-6-4-3-5-12(11)13/h3-6,9-10H,2,7H2,1H3
InChIKeyZARZIXYSFHKRHW-UHFFFAOYSA-N
MW215.32 g/mol
LogP3.99
Rot. Bonds3

About 2-(1-benzothiophen-3-ylmethyl)butanenitrile

2-(1-benzothiophen-3-ylmethyl)butanenitrile (PubChem CID 116931610) has the molecular formula C13H13NS and a molecular weight of 215.32 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-ylmethyl)butanenitrile.

Molecular Properties

Compound Name2-(1-benzothiophen-3-ylmethyl)butanenitrile
PubChem CID116931610
Molecular FormulaC13H13NS
Molecular Weight215.32 g/mol
Exact Mass215.08
IUPAC Name2-(1-benzothiophen-3-ylmethyl)butanenitrile
SMILESCCC(C#N)Cc1csc2ccccc12
InChIInChI=1S/C13H13NS/c1-2-10(8-14)7-11-9-15-13-6-4-3-5-12(11)13/h3-6,9-10H,2,7H2,1H3
InChIKeyZARZIXYSFHKRHW-UHFFFAOYSA-N
XLogP3.99
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1-benzothiophen-3-yl)-N-methylbutan-2-amine
CID 63738839
1-(1-benzothiophen-3-yl)butan-2-ylhydrazine
CID 105201011
3-(1-benzothiophen-3-ylmethyl)pentan-2-amine
CID 63738810
2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]butanenitrile
CID 63744844
1-(1-benzothiophen-3-yl)propan-2-ol
CID 63738111
N-(1-benzothiophen-3-ylmethyl)-2-cyanobutanamide
CID 115188332
3-[2-(1-bromoethyl)-3-methylbutyl]-1-benzothiophene
CID 55231292
3-(1-benzothiophen-3-ylmethylamino)-2-methylpropanenitrile
CID 62699047
ethane;3-ethyl-1-benzothiophene;bis(3-methyl-1-benzothiophene)
CID 142901816
3-(2-methyl-3-phenylpropyl)-1-benzothiophene
CID 4715035
2-(1-benzothiophen-3-ylmethylamino)acetonitrile
CID 115131048
3-(1-benzothiophen-3-yl)-N,2-dimethylpropan-1-amine
CID 63739036

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-ylmethyl)butanenitrile?
The IUPAC name of 2-(1-benzothiophen-3-ylmethyl)butanenitrile (CID 116931610) is 2-(1-benzothiophen-3-ylmethyl)butanenitrile.
What is the SMILES notation for 2-(1-benzothiophen-3-ylmethyl)butanenitrile?
The canonical SMILES for 2-(1-benzothiophen-3-ylmethyl)butanenitrile is CCC(C#N)Cc1csc2ccccc12.
What is the InChIKey of 2-(1-benzothiophen-3-ylmethyl)butanenitrile?
The InChIKey is ZARZIXYSFHKRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NS/c1-2-10(8-14)7-11-9-15-13-6-4-3-5-12(11)13/h3-6,9-10H,2,7H2,1H3.
What are the key properties of 2-(1-benzothiophen-3-ylmethyl)butanenitrile?
2-(1-benzothiophen-3-ylmethyl)butanenitrile has a molecular weight of 215.32 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-ylmethyl)butanenitrile is sourced from PubChem (CID 116931610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).