2-methyl-3-(2-methylphenyl)sulfanylpropanenitrile

C11H13NS — CID 60890310

IUPAC2-methyl-3-(2-methylphenyl)sulfanylpropanenitrile
SMILESCc1ccccc1SCC(C)C#N
InChIInChI=1S/C11H13NS/c1-9(7-12)8-13-11-6-4-3-5-10(11)2/h3-6,9H,8H2,1-2H3
InChIKeyVGEHZNFLRVQEEE-UHFFFAOYSA-N
MW191.30 g/mol
LogP3.25
Rot. Bonds3

About 2-methyl-3-(2-methylphenyl)sulfanylpropanenitrile

2-methyl-3-(2-methylphenyl)sulfanylpropanenitrile (PubChem CID 60890310) has the molecular formula C11H13NS and a molecular weight of 191.30 g/mol. Its IUPAC name is 2-methyl-3-(2-methylphenyl)sulfanylpropanenitrile.

Molecular Properties

Compound Name2-methyl-3-(2-methylphenyl)sulfanylpropanenitrile
PubChem CID60890310
Molecular FormulaC11H13NS
Molecular Weight191.30 g/mol
Exact Mass191.08
IUPAC Name2-methyl-3-(2-methylphenyl)sulfanylpropanenitrile
SMILESCc1ccccc1SCC(C)C#N
InChIInChI=1S/C11H13NS/c1-9(7-12)8-13-11-6-4-3-5-10(11)2/h3-6,9H,8H2,1-2H3
InChIKeyVGEHZNFLRVQEEE-UHFFFAOYSA-N
XLogP3.25
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2S)-3-chloro-2-methylpropyl]sulfanyl-2-methylbenzene
CID 129369859
1-(2,2-dimethoxyethylsulfanyl)-2-methylbenzene
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[2-(2-methylphenyl)sulfanyl-1-phenylethyl]hydrazine
CID 105237305
ethane;(2-methylphenyl) thiocyanate
CID 143604497
ethyl 2-amino-3-(2-cyanopropylsulfanyl)benzoate
CID 63831939
N-methyl-1-(2-methylphenyl)sulfanylbut-3-yn-2-amine
CID 66099274
3-(4-bromophenyl)sulfanyl-2-methylpropanenitrile
CID 43093176
2-methyl-3-[[(2-methylphenyl)-phenylmethyl]amino]propanenitrile
CID 79471754
N-ethyl-4-methyl-1-(2-methylphenyl)sulfanylhexan-2-amine
CID 66097381
2,5-dimethyl-4-phenylhexanenitrile
CID 153467297
N-[2-[(2R)-2-cyanopropyl]sulfanylphenyl]-6-methyl-2-oxo-1H-pyridine-3-carboxamide
CID 95135064
3-(1H-benzimidazol-2-ylsulfanyl)-2-methylpropanenitrile
CID 43242882

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2-methylphenyl)sulfanylpropanenitrile?
The IUPAC name of 2-methyl-3-(2-methylphenyl)sulfanylpropanenitrile (CID 60890310) is 2-methyl-3-(2-methylphenyl)sulfanylpropanenitrile.
What is the SMILES notation for 2-methyl-3-(2-methylphenyl)sulfanylpropanenitrile?
The canonical SMILES for 2-methyl-3-(2-methylphenyl)sulfanylpropanenitrile is Cc1ccccc1SCC(C)C#N.
What is the InChIKey of 2-methyl-3-(2-methylphenyl)sulfanylpropanenitrile?
The InChIKey is VGEHZNFLRVQEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NS/c1-9(7-12)8-13-11-6-4-3-5-10(11)2/h3-6,9H,8H2,1-2H3.
What are the key properties of 2-methyl-3-(2-methylphenyl)sulfanylpropanenitrile?
2-methyl-3-(2-methylphenyl)sulfanylpropanenitrile has a molecular weight of 191.30 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2-methylphenyl)sulfanylpropanenitrile is sourced from PubChem (CID 60890310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).