(2S)-2-(5-chloro-1-methylbenzimidazol-2-yl)sulfanylpropanenitrile

C11H10ClN3S — CID 129366732

IUPAC(2S)-2-(5-chloro-1-methylbenzimidazol-2-yl)sulfanylpropanenitrile
SMILESC[C@@H](C#N)Sc1nc2cc(Cl)ccc2n1C
InChIInChI=1S/C11H10ClN3S/c1-7(6-13)16-11-14-9-5-8(12)3-4-10(9)15(11)2/h3-5,7H,1-2H3/t7-/m0/s1
InChIKeyHETMZRFKTWNJNK-ZETCQYMHSA-N
MW251.74 g/mol
LogP3.23
Rot. Bonds2

About (2S)-2-(5-chloro-1-methylbenzimidazol-2-yl)sulfanylpropanenitrile

(2S)-2-(5-chloro-1-methylbenzimidazol-2-yl)sulfanylpropanenitrile (PubChem CID 129366732) has the molecular formula C11H10ClN3S and a molecular weight of 251.74 g/mol. Its IUPAC name is (2S)-2-(5-chloro-1-methylbenzimidazol-2-yl)sulfanylpropanenitrile.

Molecular Properties

Compound Name(2S)-2-(5-chloro-1-methylbenzimidazol-2-yl)sulfanylpropanenitrile
PubChem CID129366732
Molecular FormulaC11H10ClN3S
Molecular Weight251.74 g/mol
Exact Mass251.03
IUPAC Name(2S)-2-(5-chloro-1-methylbenzimidazol-2-yl)sulfanylpropanenitrile
SMILESC[C@@H](C#N)Sc1nc2cc(Cl)ccc2n1C
InChIInChI=1S/C11H10ClN3S/c1-7(6-13)16-11-14-9-5-8(12)3-4-10(9)15(11)2/h3-5,7H,1-2H3/t7-/m0/s1
InChIKeyHETMZRFKTWNJNK-ZETCQYMHSA-N
XLogP3.23
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.74
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5-chloro-1-methylbenzimidazol-2-yl)sulfanylpropanenitrile?
The IUPAC name of (2S)-2-(5-chloro-1-methylbenzimidazol-2-yl)sulfanylpropanenitrile (CID 129366732) is (2S)-2-(5-chloro-1-methylbenzimidazol-2-yl)sulfanylpropanenitrile.
What is the SMILES notation for (2S)-2-(5-chloro-1-methylbenzimidazol-2-yl)sulfanylpropanenitrile?
The canonical SMILES for (2S)-2-(5-chloro-1-methylbenzimidazol-2-yl)sulfanylpropanenitrile is C[C@@H](C#N)Sc1nc2cc(Cl)ccc2n1C.
What is the InChIKey of (2S)-2-(5-chloro-1-methylbenzimidazol-2-yl)sulfanylpropanenitrile?
The InChIKey is HETMZRFKTWNJNK-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H10ClN3S/c1-7(6-13)16-11-14-9-5-8(12)3-4-10(9)15(11)2/h3-5,7H,1-2H3/t7-/m0/s1.
What are the key properties of (2S)-2-(5-chloro-1-methylbenzimidazol-2-yl)sulfanylpropanenitrile?
(2S)-2-(5-chloro-1-methylbenzimidazol-2-yl)sulfanylpropanenitrile has a molecular weight of 251.74 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5-chloro-1-methylbenzimidazol-2-yl)sulfanylpropanenitrile is sourced from PubChem (CID 129366732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).