2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfanyl]acetonitrile

C12H12N2OS — CID 117033962

IUPAC2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfanyl]acetonitrile
SMILESCC(=O)N1CCc2cc(SCC#N)ccc21
InChIInChI=1S/C12H12N2OS/c1-9(15)14-6-4-10-8-11(16-7-5-13)2-3-12(10)14/h2-3,8H,4,6-7H2,1H3
InChIKeyIXXFNZHILLBWMP-UHFFFAOYSA-N
MW232.31 g/mol
LogP2.21
Rot. Bonds2

About 2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfanyl]acetonitrile

2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfanyl]acetonitrile (PubChem CID 117033962) has the molecular formula C12H12N2OS and a molecular weight of 232.31 g/mol. Its IUPAC name is 2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfanyl]acetonitrile
PubChem CID117033962
Molecular FormulaC12H12N2OS
Molecular Weight232.31 g/mol
Exact Mass232.07
IUPAC Name2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfanyl]acetonitrile
SMILESCC(=O)N1CCc2cc(SCC#N)ccc21
InChIInChI=1S/C12H12N2OS/c1-9(15)14-6-4-10-8-11(16-7-5-13)2-3-12(10)14/h2-3,8H,4,6-7H2,1H3
InChIKeyIXXFNZHILLBWMP-UHFFFAOYSA-N
XLogP2.21
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-(hydroxymethylsulfanyl)-2,3-dihydroindol-1-yl]ethanone
CID 117033391
3-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfanyl]propanenitrile
CID 117033981
1-[5-(2-amino-2-methylpropyl)sulfanyl-2,3-dihydroindol-1-yl]ethanone
CID 117032624
1-[5-(azetidin-3-ylmethylsulfanyl)-2,3-dihydroindol-1-yl]ethanone
CID 117032122
methane;1-(5-methyl-2,3-dihydroindol-1-yl)ethanone
CID 159834618
1-(5-sulfinato-2,3-dihydroindol-1-yl)ethanone;zinc
CID 145441295
1-[4-(1-acetyl-2,3-dihydroindol-5-yl)phenyl]propan-2-one
CID 82540699
1-[4-(1-acetyl-2,3-dihydroindol-5-yl)phenyl]propan-1-one
CID 82540698
1-[5-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone
CID 73012338
1-[4-(1-acetyl-2,3-dihydroindol-5-yl)piperazin-1-yl]ethanone
CID 82537881
1-[5-[(4-propylphenyl)sulfanylamino]-2,3-dihydroindol-1-yl]ethanone
CID 177246549
N-[4-(1-acetyl-2,3-dihydroindol-5-yl)but-3-enyl]acetamide
CID 170489483

Frequently Asked Questions

What is the IUPAC name of 2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfanyl]acetonitrile?
The IUPAC name of 2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfanyl]acetonitrile (CID 117033962) is 2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfanyl]acetonitrile.
What is the SMILES notation for 2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfanyl]acetonitrile?
The canonical SMILES for 2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfanyl]acetonitrile is CC(=O)N1CCc2cc(SCC#N)ccc21.
What is the InChIKey of 2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfanyl]acetonitrile?
The InChIKey is IXXFNZHILLBWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2OS/c1-9(15)14-6-4-10-8-11(16-7-5-13)2-3-12(10)14/h2-3,8H,4,6-7H2,1H3.
What are the key properties of 2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfanyl]acetonitrile?
2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfanyl]acetonitrile has a molecular weight of 232.31 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfanyl]acetonitrile is sourced from PubChem (CID 117033962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).