3-(2-methylsulfanylimidazol-1-yl)propanenitrile

C7H9N3S — CID 119091809

IUPAC3-(2-methylsulfanylimidazol-1-yl)propanenitrile
SMILESCSc1nccn1CCC#N
InChIInChI=1S/C7H9N3S/c1-11-7-9-4-6-10(7)5-2-3-8/h4,6H,2,5H2,1H3
InChIKeyNAEVIPXUUGIQDR-UHFFFAOYSA-N
MW167.24 g/mol
LogP1.52
Rot. Bonds3

About 3-(2-methylsulfanylimidazol-1-yl)propanenitrile

3-(2-methylsulfanylimidazol-1-yl)propanenitrile (PubChem CID 119091809) has the molecular formula C7H9N3S and a molecular weight of 167.24 g/mol. Its IUPAC name is 3-(2-methylsulfanylimidazol-1-yl)propanenitrile.

Molecular Properties

Compound Name3-(2-methylsulfanylimidazol-1-yl)propanenitrile
PubChem CID119091809
Molecular FormulaC7H9N3S
Molecular Weight167.24 g/mol
Exact Mass167.05
IUPAC Name3-(2-methylsulfanylimidazol-1-yl)propanenitrile
SMILESCSc1nccn1CCC#N
InChIInChI=1S/C7H9N3S/c1-11-7-9-4-6-10(7)5-2-3-8/h4,6H,2,5H2,1H3
InChIKeyNAEVIPXUUGIQDR-UHFFFAOYSA-N
XLogP1.52
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.24
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylsulfanylimidazol-1-yl)propanenitrile?
The IUPAC name of 3-(2-methylsulfanylimidazol-1-yl)propanenitrile (CID 119091809) is 3-(2-methylsulfanylimidazol-1-yl)propanenitrile.
What is the SMILES notation for 3-(2-methylsulfanylimidazol-1-yl)propanenitrile?
The canonical SMILES for 3-(2-methylsulfanylimidazol-1-yl)propanenitrile is CSc1nccn1CCC#N.
What is the InChIKey of 3-(2-methylsulfanylimidazol-1-yl)propanenitrile?
The InChIKey is NAEVIPXUUGIQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3S/c1-11-7-9-4-6-10(7)5-2-3-8/h4,6H,2,5H2,1H3.
What are the key properties of 3-(2-methylsulfanylimidazol-1-yl)propanenitrile?
3-(2-methylsulfanylimidazol-1-yl)propanenitrile has a molecular weight of 167.24 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylsulfanylimidazol-1-yl)propanenitrile is sourced from PubChem (CID 119091809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).