2-(2,5-dimethylphenyl)sulfanylacetonitrile

C10H11NS — CID 3277206

IUPAC2-(2,5-dimethylphenyl)sulfanylacetonitrile
SMILESCc1ccc(C)c(SCC#N)c1
InChIInChI=1S/C10H11NS/c1-8-3-4-9(2)10(7-8)12-6-5-11/h3-4,7H,6H2,1-2H3
InChIKeyJFYIMXQRDDHBFY-UHFFFAOYSA-N
MW177.27 g/mol
LogP2.92
Rot. Bonds2

About 2-(2,5-dimethylphenyl)sulfanylacetonitrile

2-(2,5-dimethylphenyl)sulfanylacetonitrile (PubChem CID 3277206) has the molecular formula C10H11NS and a molecular weight of 177.27 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)sulfanylacetonitrile.

Molecular Properties

Compound Name2-(2,5-dimethylphenyl)sulfanylacetonitrile
PubChem CID3277206
Molecular FormulaC10H11NS
Molecular Weight177.27 g/mol
Exact Mass177.06
IUPAC Name2-(2,5-dimethylphenyl)sulfanylacetonitrile
SMILESCc1ccc(C)c(SCC#N)c1
InChIInChI=1S/C10H11NS/c1-8-3-4-9(2)10(7-8)12-6-5-11/h3-4,7H,6H2,1-2H3
InChIKeyJFYIMXQRDDHBFY-UHFFFAOYSA-N
XLogP2.92
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.27
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-fluoro-2-methylphenyl)sulfanylacetonitrile
CID 117033959
4-(cyanomethylsulfanyl)-3-methylbenzonitrile
CID 146647194
2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetonitrile
CID 18777070
3-[(2,5-dimethylphenyl)sulfanylmethyl]benzonitrile
CID 28548098
4-(2,5-dimethylphenyl)sulfanyl-2-(propan-2-ylamino)butanenitrile
CID 55142966
5-[(2,5-dimethylphenyl)sulfanylmethyl]-2-fluorobenzonitrile
CID 107882341
2-(4,6-dimethylquinolin-2-yl)sulfanylacetonitrile
CID 43840430
4-(2,5-dimethylphenyl)sulfanylbutan-2-amine
CID 64650590
2-cyclopropyl-3-(2,5-dimethylphenyl)sulfanyl-2-(methylamino)propanenitrile
CID 63908530
4-(2,5-dimethylphenyl)sulfanylbutan-2-one
CID 43226054
2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfanylacetonitrile
CID 116853795
2-(2,5-dimethylphenyl)sulfanyl-N-methyl-1-(4-methylphenyl)ethanamine
CID 64648242

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenyl)sulfanylacetonitrile?
The IUPAC name of 2-(2,5-dimethylphenyl)sulfanylacetonitrile (CID 3277206) is 2-(2,5-dimethylphenyl)sulfanylacetonitrile.
What is the SMILES notation for 2-(2,5-dimethylphenyl)sulfanylacetonitrile?
The canonical SMILES for 2-(2,5-dimethylphenyl)sulfanylacetonitrile is Cc1ccc(C)c(SCC#N)c1.
What is the InChIKey of 2-(2,5-dimethylphenyl)sulfanylacetonitrile?
The InChIKey is JFYIMXQRDDHBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NS/c1-8-3-4-9(2)10(7-8)12-6-5-11/h3-4,7H,6H2,1-2H3.
What are the key properties of 2-(2,5-dimethylphenyl)sulfanylacetonitrile?
2-(2,5-dimethylphenyl)sulfanylacetonitrile has a molecular weight of 177.27 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenyl)sulfanylacetonitrile is sourced from PubChem (CID 3277206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).