(2S)-2-[[1-(2-methylphenyl)imidazol-2-yl]sulfanylmethyl]pentanedinitrile

C16H16N4S — CID 95172068

IUPAC(2S)-2-[[1-(2-methylphenyl)imidazol-2-yl]sulfanylmethyl]pentanedinitrile
SMILESCc1ccccc1-n1ccnc1SC[C@H](C#N)CCC#N
InChIInChI=1S/C16H16N4S/c1-13-5-2-3-7-15(13)20-10-9-19-16(20)21-12-14(11-18)6-4-8-17/h2-3,5,7,9-10,14H,4,6,12H2,1H3/t14-/m0/s1
InChIKeyHJRIWLZKYJMUGL-AWEZNQCLSA-N
MW296.40 g/mol
LogP3.72
Rot. Bonds6

About (2S)-2-[[1-(2-methylphenyl)imidazol-2-yl]sulfanylmethyl]pentanedinitrile

(2S)-2-[[1-(2-methylphenyl)imidazol-2-yl]sulfanylmethyl]pentanedinitrile (PubChem CID 95172068) has the molecular formula C16H16N4S and a molecular weight of 296.40 g/mol. Its IUPAC name is (2S)-2-[[1-(2-methylphenyl)imidazol-2-yl]sulfanylmethyl]pentanedinitrile.

Molecular Properties

Compound Name(2S)-2-[[1-(2-methylphenyl)imidazol-2-yl]sulfanylmethyl]pentanedinitrile
PubChem CID95172068
Molecular FormulaC16H16N4S
Molecular Weight296.40 g/mol
Exact Mass296.11
IUPAC Name(2S)-2-[[1-(2-methylphenyl)imidazol-2-yl]sulfanylmethyl]pentanedinitrile
SMILESCc1ccccc1-n1ccnc1SC[C@H](C#N)CCC#N
InChIInChI=1S/C16H16N4S/c1-13-5-2-3-7-15(13)20-10-9-19-16(20)21-12-14(11-18)6-4-8-17/h2-3,5,7,9-10,14H,4,6,12H2,1H3/t14-/m0/s1
InChIKeyHJRIWLZKYJMUGL-AWEZNQCLSA-N
XLogP3.72
TPSA65.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(2-methylphenyl)imidazol-2-yl]sulfanylmethyl]pentanedinitrile?
The IUPAC name of (2S)-2-[[1-(2-methylphenyl)imidazol-2-yl]sulfanylmethyl]pentanedinitrile (CID 95172068) is (2S)-2-[[1-(2-methylphenyl)imidazol-2-yl]sulfanylmethyl]pentanedinitrile.
What is the SMILES notation for (2S)-2-[[1-(2-methylphenyl)imidazol-2-yl]sulfanylmethyl]pentanedinitrile?
The canonical SMILES for (2S)-2-[[1-(2-methylphenyl)imidazol-2-yl]sulfanylmethyl]pentanedinitrile is Cc1ccccc1-n1ccnc1SC[C@H](C#N)CCC#N.
What is the InChIKey of (2S)-2-[[1-(2-methylphenyl)imidazol-2-yl]sulfanylmethyl]pentanedinitrile?
The InChIKey is HJRIWLZKYJMUGL-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H16N4S/c1-13-5-2-3-7-15(13)20-10-9-19-16(20)21-12-14(11-18)6-4-8-17/h2-3,5,7,9-10,14H,4,6,12H2,1H3/t14-/m0/s1.
What are the key properties of (2S)-2-[[1-(2-methylphenyl)imidazol-2-yl]sulfanylmethyl]pentanedinitrile?
(2S)-2-[[1-(2-methylphenyl)imidazol-2-yl]sulfanylmethyl]pentanedinitrile has a molecular weight of 296.40 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-(2-methylphenyl)imidazol-2-yl]sulfanylmethyl]pentanedinitrile is sourced from PubChem (CID 95172068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).