3-(1H-indol-2-ylsulfanyl)butanenitrile

C12H12N2S — CID 21397125

IUPAC3-(1H-indol-2-ylsulfanyl)butanenitrile
SMILESCC(CC#N)Sc1cc2ccccc2[nH]1
InChIInChI=1S/C12H12N2S/c1-9(6-7-13)15-12-8-10-4-2-3-5-11(10)14-12/h2-5,8-9,14H,6H2,1H3
InChIKeyNEFIKWWTVLSRRU-UHFFFAOYSA-N
MW216.31 g/mol
LogP3.56
Rot. Bonds3

About 3-(1H-indol-2-ylsulfanyl)butanenitrile

3-(1H-indol-2-ylsulfanyl)butanenitrile (PubChem CID 21397125) has the molecular formula C12H12N2S and a molecular weight of 216.31 g/mol. Its IUPAC name is 3-(1H-indol-2-ylsulfanyl)butanenitrile.

Molecular Properties

Compound Name3-(1H-indol-2-ylsulfanyl)butanenitrile
PubChem CID21397125
Molecular FormulaC12H12N2S
Molecular Weight216.31 g/mol
Exact Mass216.07
IUPAC Name3-(1H-indol-2-ylsulfanyl)butanenitrile
SMILESCC(CC#N)Sc1cc2ccccc2[nH]1
InChIInChI=1S/C12H12N2S/c1-9(6-7-13)15-12-8-10-4-2-3-5-11(10)14-12/h2-5,8-9,14H,6H2,1H3
InChIKeyNEFIKWWTVLSRRU-UHFFFAOYSA-N
XLogP3.56
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-2-(1H-indol-2-ylsulfanyl)-4-methylpentan-1-ol
CID 114370676
2-(1H-indol-2-yl)-3-methylbutanenitrile
CID 15013805
1-[2-(1H-indol-2-ylsulfanyl)phenyl]propan-1-one
CID 115994771
N-(cyanomethyl)-1H-indole-2-carboxamide
CID 61260784
1-bromo-3-(1H-indol-2-ylsulfanyl)propan-2-ol
CID 14735591
1-[4-chloro-2-(1H-indol-2-ylsulfanyl)phenyl]-N-methylmethanamine
CID 114865064
2-(4-methylpentyl)-1H-indole
CID 18761636
3-[(2-chlorophenyl)methylsulfanyl]butanenitrile
CID 103288480
2-(2,3,3-trimethylbutyl)-1H-indole
CID 23522829
2-propan-2-ylsulfonyl-1H-indole
CID 150324916
methyl 2-(1H-indol-2-ylsulfanyl)acetate
CID 10727704
2-(4-fluoropentyl)-1H-indole
CID 170987599

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-2-ylsulfanyl)butanenitrile?
The IUPAC name of 3-(1H-indol-2-ylsulfanyl)butanenitrile (CID 21397125) is 3-(1H-indol-2-ylsulfanyl)butanenitrile.
What is the SMILES notation for 3-(1H-indol-2-ylsulfanyl)butanenitrile?
The canonical SMILES for 3-(1H-indol-2-ylsulfanyl)butanenitrile is CC(CC#N)Sc1cc2ccccc2[nH]1.
What is the InChIKey of 3-(1H-indol-2-ylsulfanyl)butanenitrile?
The InChIKey is NEFIKWWTVLSRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2S/c1-9(6-7-13)15-12-8-10-4-2-3-5-11(10)14-12/h2-5,8-9,14H,6H2,1H3.
What are the key properties of 3-(1H-indol-2-ylsulfanyl)butanenitrile?
3-(1H-indol-2-ylsulfanyl)butanenitrile has a molecular weight of 216.31 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-2-ylsulfanyl)butanenitrile is sourced from PubChem (CID 21397125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).