4-(cyanomethylsulfanyl)-3-methylbenzonitrile

C10H8N2S — CID 146647194

IUPAC4-(cyanomethylsulfanyl)-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1SCC#N
InChIInChI=1S/C10H8N2S/c1-8-6-9(7-12)2-3-10(8)13-5-4-11/h2-3,6H,5H2,1H3
InChIKeyWXPRTFMPQNAONN-UHFFFAOYSA-N
MW188.25 g/mol
LogP2.48
Rot. Bonds2

About 4-(cyanomethylsulfanyl)-3-methylbenzonitrile

4-(cyanomethylsulfanyl)-3-methylbenzonitrile (PubChem CID 146647194) has the molecular formula C10H8N2S and a molecular weight of 188.25 g/mol. Its IUPAC name is 4-(cyanomethylsulfanyl)-3-methylbenzonitrile.

Molecular Properties

Compound Name4-(cyanomethylsulfanyl)-3-methylbenzonitrile
PubChem CID146647194
Molecular FormulaC10H8N2S
Molecular Weight188.25 g/mol
Exact Mass188.04
IUPAC Name4-(cyanomethylsulfanyl)-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1SCC#N
InChIInChI=1S/C10H8N2S/c1-8-6-9(7-12)2-3-10(8)13-5-4-11/h2-3,6H,5H2,1H3
InChIKeyWXPRTFMPQNAONN-UHFFFAOYSA-N
XLogP2.48
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-fluoro-2-methylphenyl)sulfanylacetonitrile
CID 117033959
2-(4-cyano-2-methylphenyl)sulfanylacetic acid
CID 60930017
4-[(2,4-dimethylphenyl)sulfanylmethyl]-3-methylbenzonitrile
CID 114483954
methyl 3-(4-cyano-2-methylphenyl)sulfanylpropanoate
CID 55026326
2-(2,5-dimethylphenyl)sulfanylacetonitrile
CID 3277206
4-[(2,4-dimethylphenyl)sulfanylmethyl]-3-fluorobenzonitrile
CID 28538828
4-(2,4-difluorophenyl)sulfanyl-3-methylbenzonitrile
CID 54934140
3-methyl-4-(methylamino)benzonitrile
CID 23343732
4-[2-(2,4-dimethylphenyl)sulfanylacetyl]benzonitrile
CID 43225040
3-methyl-4-pyridin-2-ylsulfanylbenzonitrile
CID 60928811
4-amino-3-methylbenzonitrile
CID 7010316
4-fluoro-3-methylbenzonitrile
CID 2779180

Frequently Asked Questions

What is the IUPAC name of 4-(cyanomethylsulfanyl)-3-methylbenzonitrile?
The IUPAC name of 4-(cyanomethylsulfanyl)-3-methylbenzonitrile (CID 146647194) is 4-(cyanomethylsulfanyl)-3-methylbenzonitrile.
What is the SMILES notation for 4-(cyanomethylsulfanyl)-3-methylbenzonitrile?
The canonical SMILES for 4-(cyanomethylsulfanyl)-3-methylbenzonitrile is Cc1cc(C#N)ccc1SCC#N.
What is the InChIKey of 4-(cyanomethylsulfanyl)-3-methylbenzonitrile?
The InChIKey is WXPRTFMPQNAONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2S/c1-8-6-9(7-12)2-3-10(8)13-5-4-11/h2-3,6H,5H2,1H3.
What are the key properties of 4-(cyanomethylsulfanyl)-3-methylbenzonitrile?
4-(cyanomethylsulfanyl)-3-methylbenzonitrile has a molecular weight of 188.25 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyanomethylsulfanyl)-3-methylbenzonitrile is sourced from PubChem (CID 146647194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).