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

C12H11NS — CID 15816641

IUPAC2-(5-ethyl-1-benzothiophen-3-yl)acetonitrile
SMILESCCc1ccc2scc(CC#N)c2c1
InChIInChI=1S/C12H11NS/c1-2-9-3-4-12-11(7-9)10(5-6-13)8-14-12/h3-4,7-8H,2,5H2,1H3
InChIKeyHWONSBWFASAZNW-UHFFFAOYSA-N
MW201.29 g/mol
LogP3.53
Rot. Bonds2

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

2-(5-ethyl-1-benzothiophen-3-yl)acetonitrile (PubChem CID 15816641) has the molecular formula C12H11NS and a molecular weight of 201.29 g/mol. Its IUPAC name is 2-(5-ethyl-1-benzothiophen-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(5-ethyl-1-benzothiophen-3-yl)acetonitrile
PubChem CID15816641
Molecular FormulaC12H11NS
Molecular Weight201.29 g/mol
Exact Mass201.06
IUPAC Name2-(5-ethyl-1-benzothiophen-3-yl)acetonitrile
SMILESCCc1ccc2scc(CC#N)c2c1
InChIInChI=1S/C12H11NS/c1-2-9-3-4-12-11(7-9)10(5-6-13)8-14-12/h3-4,7-8H,2,5H2,1H3
InChIKeyHWONSBWFASAZNW-UHFFFAOYSA-N
XLogP3.53
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(5-ethyl-1-benzothiophen-3-yl)acetonitrile?
The IUPAC name of 2-(5-ethyl-1-benzothiophen-3-yl)acetonitrile (CID 15816641) is 2-(5-ethyl-1-benzothiophen-3-yl)acetonitrile.
What is the SMILES notation for 2-(5-ethyl-1-benzothiophen-3-yl)acetonitrile?
The canonical SMILES for 2-(5-ethyl-1-benzothiophen-3-yl)acetonitrile is CCc1ccc2scc(CC#N)c2c1.
What is the InChIKey of 2-(5-ethyl-1-benzothiophen-3-yl)acetonitrile?
The InChIKey is HWONSBWFASAZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NS/c1-2-9-3-4-12-11(7-9)10(5-6-13)8-14-12/h3-4,7-8H,2,5H2,1H3.
What are the key properties of 2-(5-ethyl-1-benzothiophen-3-yl)acetonitrile?
2-(5-ethyl-1-benzothiophen-3-yl)acetonitrile has a molecular weight of 201.29 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethyl-1-benzothiophen-3-yl)acetonitrile is sourced from PubChem (CID 15816641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).