2-(1-ethylindol-3-yl)sulfanylacetonitrile

C12H12N2S — CID 13089093

IUPAC2-(1-ethylindol-3-yl)sulfanylacetonitrile
SMILESCCn1cc(SCC#N)c2ccccc21
InChIInChI=1S/C12H12N2S/c1-2-14-9-12(15-8-7-13)10-5-3-4-6-11(10)14/h3-6,9H,2,8H2,1H3
InChIKeyWUQQXGYSOGNLRX-UHFFFAOYSA-N
MW216.31 g/mol
LogP3.28
Rot. Bonds3

About 2-(1-ethylindol-3-yl)sulfanylacetonitrile

2-(1-ethylindol-3-yl)sulfanylacetonitrile (PubChem CID 13089093) has the molecular formula C12H12N2S and a molecular weight of 216.31 g/mol. Its IUPAC name is 2-(1-ethylindol-3-yl)sulfanylacetonitrile.

Molecular Properties

Compound Name2-(1-ethylindol-3-yl)sulfanylacetonitrile
PubChem CID13089093
Molecular FormulaC12H12N2S
Molecular Weight216.31 g/mol
Exact Mass216.07
IUPAC Name2-(1-ethylindol-3-yl)sulfanylacetonitrile
SMILESCCn1cc(SCC#N)c2ccccc21
InChIInChI=1S/C12H12N2S/c1-2-14-9-12(15-8-7-13)10-5-3-4-6-11(10)14/h3-6,9H,2,8H2,1H3
InChIKeyWUQQXGYSOGNLRX-UHFFFAOYSA-N
XLogP3.28
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylindol-3-yl)sulfanylacetonitrile?
The IUPAC name of 2-(1-ethylindol-3-yl)sulfanylacetonitrile (CID 13089093) is 2-(1-ethylindol-3-yl)sulfanylacetonitrile.
What is the SMILES notation for 2-(1-ethylindol-3-yl)sulfanylacetonitrile?
The canonical SMILES for 2-(1-ethylindol-3-yl)sulfanylacetonitrile is CCn1cc(SCC#N)c2ccccc21.
What is the InChIKey of 2-(1-ethylindol-3-yl)sulfanylacetonitrile?
The InChIKey is WUQQXGYSOGNLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2S/c1-2-14-9-12(15-8-7-13)10-5-3-4-6-11(10)14/h3-6,9H,2,8H2,1H3.
What are the key properties of 2-(1-ethylindol-3-yl)sulfanylacetonitrile?
2-(1-ethylindol-3-yl)sulfanylacetonitrile has a molecular weight of 216.31 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylindol-3-yl)sulfanylacetonitrile is sourced from PubChem (CID 13089093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).