3,3,3-trifluoro-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]propanenitrile

C12H10F3N3S — CID 103371238

IUPAC3,3,3-trifluoro-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]propanenitrile
SMILESCc1ccc2nc(SCC(C#N)C(F)(F)F)[nH]c2c1
InChIInChI=1S/C12H10F3N3S/c1-7-2-3-9-10(4-7)18-11(17-9)19-6-8(5-16)12(13,14)15/h2-4,8H,6H2,1H3,(H,17,18)
InChIKeyHKZPAILYDGSOIB-UHFFFAOYSA-N
MW285.29 g/mol
LogP3.67
Rot. Bonds3

About 3,3,3-trifluoro-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]propanenitrile

3,3,3-trifluoro-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]propanenitrile (PubChem CID 103371238) has the molecular formula C12H10F3N3S and a molecular weight of 285.29 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]propanenitrile
PubChem CID103371238
Molecular FormulaC12H10F3N3S
Molecular Weight285.29 g/mol
Exact Mass285.05
IUPAC Name3,3,3-trifluoro-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]propanenitrile
SMILESCc1ccc2nc(SCC(C#N)C(F)(F)F)[nH]c2c1
InChIInChI=1S/C12H10F3N3S/c1-7-2-3-9-10(4-7)18-11(17-9)19-6-8(5-16)12(13,14)15/h2-4,8H,6H2,1H3,(H,17,18)
InChIKeyHKZPAILYDGSOIB-UHFFFAOYSA-N
XLogP3.67
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanenitrile
CID 60656440
2-ethylsulfanyl-6-methyl-1H-benzimidazole
CID 923755
2-amino-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propan-1-ol
CID 64806306
6-methyl-2-[5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pentylsulfanyl]-1H-benzimidazole
CID 21043453
1-cyclopentyl-N-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanamine
CID 104755571
ethyl 2-amino-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate
CID 62875441
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetaldehyde
CID 62875439
5-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]benzonitrile
CID 107930978
1-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propan-2-one
CID 15133696
4-methyl-N-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethyl]aniline
CID 63517780
methyl 2-(methylamino)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate
CID 62875615
6-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)disulfanyl]-1H-benzimidazole;molecular hydrogen
CID 144612475

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]propanenitrile (CID 103371238) is 3,3,3-trifluoro-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]propanenitrile is Cc1ccc2nc(SCC(C#N)C(F)(F)F)[nH]c2c1.
What is the InChIKey of 3,3,3-trifluoro-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]propanenitrile?
The InChIKey is HKZPAILYDGSOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3S/c1-7-2-3-9-10(4-7)18-11(17-9)19-6-8(5-16)12(13,14)15/h2-4,8H,6H2,1H3,(H,17,18).
What are the key properties of 3,3,3-trifluoro-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]propanenitrile?
3,3,3-trifluoro-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]propanenitrile has a molecular weight of 285.29 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]propanenitrile is sourced from PubChem (CID 103371238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).