3-(1-methylimidazol-2-yl)sulfanylpropanenitrile

C7H9N3S — CID 658702

IUPAC3-(1-methylimidazol-2-yl)sulfanylpropanenitrile
SMILESCn1ccnc1SCCC#N
InChIInChI=1S/C7H9N3S/c1-10-5-4-9-7(10)11-6-2-3-8/h4-5H,2,6H2,1H3
InChIKeyAFVLLDNHUWLBJZ-UHFFFAOYSA-N
MW167.24 g/mol
LogP1.43
Rot. Bonds3

About 3-(1-methylimidazol-2-yl)sulfanylpropanenitrile

3-(1-methylimidazol-2-yl)sulfanylpropanenitrile (PubChem CID 658702) has the molecular formula C7H9N3S and a molecular weight of 167.24 g/mol. Its IUPAC name is 3-(1-methylimidazol-2-yl)sulfanylpropanenitrile.

Molecular Properties

Compound Name3-(1-methylimidazol-2-yl)sulfanylpropanenitrile
PubChem CID658702
Molecular FormulaC7H9N3S
Molecular Weight167.24 g/mol
Exact Mass167.05
IUPAC Name3-(1-methylimidazol-2-yl)sulfanylpropanenitrile
SMILESCn1ccnc1SCCC#N
InChIInChI=1S/C7H9N3S/c1-10-5-4-9-7(10)11-6-2-3-8/h4-5H,2,6H2,1H3
InChIKeyAFVLLDNHUWLBJZ-UHFFFAOYSA-N
XLogP1.43
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 ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylimidazol-2-yl)sulfanylpropanenitrile?
The IUPAC name of 3-(1-methylimidazol-2-yl)sulfanylpropanenitrile (CID 658702) is 3-(1-methylimidazol-2-yl)sulfanylpropanenitrile.
What is the SMILES notation for 3-(1-methylimidazol-2-yl)sulfanylpropanenitrile?
The canonical SMILES for 3-(1-methylimidazol-2-yl)sulfanylpropanenitrile is Cn1ccnc1SCCC#N.
What is the InChIKey of 3-(1-methylimidazol-2-yl)sulfanylpropanenitrile?
The InChIKey is AFVLLDNHUWLBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3S/c1-10-5-4-9-7(10)11-6-2-3-8/h4-5H,2,6H2,1H3.
What are the key properties of 3-(1-methylimidazol-2-yl)sulfanylpropanenitrile?
3-(1-methylimidazol-2-yl)sulfanylpropanenitrile has a molecular weight of 167.24 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylimidazol-2-yl)sulfanylpropanenitrile is sourced from PubChem (CID 658702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).