2-methyl-4-(1-methylimidazol-2-yl)sulfanylbenzonitrile

C12H11N3S — CID 81281637

IUPAC2-methyl-4-(1-methylimidazol-2-yl)sulfanylbenzonitrile
SMILESCc1cc(Sc2nccn2C)ccc1C#N
InChIInChI=1S/C12H11N3S/c1-9-7-11(4-3-10(9)8-13)16-12-14-5-6-15(12)2/h3-7H,1-2H3
InChIKeyAYJFFCZSCSTSMM-UHFFFAOYSA-N
MW229.31 g/mol
LogP2.75
Rot. Bonds2

About 2-methyl-4-(1-methylimidazol-2-yl)sulfanylbenzonitrile

2-methyl-4-(1-methylimidazol-2-yl)sulfanylbenzonitrile (PubChem CID 81281637) has the molecular formula C12H11N3S and a molecular weight of 229.31 g/mol. Its IUPAC name is 2-methyl-4-(1-methylimidazol-2-yl)sulfanylbenzonitrile.

Molecular Properties

Compound Name2-methyl-4-(1-methylimidazol-2-yl)sulfanylbenzonitrile
PubChem CID81281637
Molecular FormulaC12H11N3S
Molecular Weight229.31 g/mol
Exact Mass229.07
IUPAC Name2-methyl-4-(1-methylimidazol-2-yl)sulfanylbenzonitrile
SMILESCc1cc(Sc2nccn2C)ccc1C#N
InChIInChI=1S/C12H11N3S/c1-9-7-11(4-3-10(9)8-13)16-12-14-5-6-15(12)2/h3-7H,1-2H3
InChIKeyAYJFFCZSCSTSMM-UHFFFAOYSA-N
XLogP2.75
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.31
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(1-methylimidazol-2-yl)sulfanylbenzonitrile?
The IUPAC name of 2-methyl-4-(1-methylimidazol-2-yl)sulfanylbenzonitrile (CID 81281637) is 2-methyl-4-(1-methylimidazol-2-yl)sulfanylbenzonitrile.
What is the SMILES notation for 2-methyl-4-(1-methylimidazol-2-yl)sulfanylbenzonitrile?
The canonical SMILES for 2-methyl-4-(1-methylimidazol-2-yl)sulfanylbenzonitrile is Cc1cc(Sc2nccn2C)ccc1C#N.
What is the InChIKey of 2-methyl-4-(1-methylimidazol-2-yl)sulfanylbenzonitrile?
The InChIKey is AYJFFCZSCSTSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3S/c1-9-7-11(4-3-10(9)8-13)16-12-14-5-6-15(12)2/h3-7H,1-2H3.
What are the key properties of 2-methyl-4-(1-methylimidazol-2-yl)sulfanylbenzonitrile?
2-methyl-4-(1-methylimidazol-2-yl)sulfanylbenzonitrile has a molecular weight of 229.31 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(1-methylimidazol-2-yl)sulfanylbenzonitrile is sourced from PubChem (CID 81281637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).