2-(3-ethylsulfanyl-4-methylphenyl)-2-methylpropanenitrile

C13H17NS — CID 168794824

IUPAC2-(3-ethylsulfanyl-4-methylphenyl)-2-methylpropanenitrile
SMILESCCSc1cc(C(C)(C)C#N)ccc1C
InChIInChI=1S/C13H17NS/c1-5-15-12-8-11(7-6-10(12)2)13(3,4)9-14/h6-8H,5H2,1-4H3
InChIKeyRUQXFJBCRPCKER-UHFFFAOYSA-N
MW219.35 g/mol
LogP3.91
Rot. Bonds3

About 2-(3-ethylsulfanyl-4-methylphenyl)-2-methylpropanenitrile

2-(3-ethylsulfanyl-4-methylphenyl)-2-methylpropanenitrile (PubChem CID 168794824) has the molecular formula C13H17NS and a molecular weight of 219.35 g/mol. Its IUPAC name is 2-(3-ethylsulfanyl-4-methylphenyl)-2-methylpropanenitrile.

Molecular Properties

Compound Name2-(3-ethylsulfanyl-4-methylphenyl)-2-methylpropanenitrile
PubChem CID168794824
Molecular FormulaC13H17NS
Molecular Weight219.35 g/mol
Exact Mass219.11
IUPAC Name2-(3-ethylsulfanyl-4-methylphenyl)-2-methylpropanenitrile
SMILESCCSc1cc(C(C)(C)C#N)ccc1C
InChIInChI=1S/C13H17NS/c1-5-15-12-8-11(7-6-10(12)2)13(3,4)9-14/h6-8H,5H2,1-4H3
InChIKeyRUQXFJBCRPCKER-UHFFFAOYSA-N
XLogP3.91
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.35
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(3-ethylsulfanyl-4-methylphenyl)-2-methylpropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(6-amino-5-ethylsulfanyl-3-pyridinyl)-2-methylpropanenitrile
CID 154691480
5-(2-cyanopropan-2-yl)-3-ethylsulfanylpyridine-2-carbonitrile
CID 172625485
2-(4-chloro-3-methylphenyl)-2-methylpropanenitrile
CID 69098681
2-[4-[(1S)-1-aminoethyl]-3-methylphenyl]-2-methylpropanenitrile
CID 58298501
2-amino-5-ethylsulfanyl-4-methylbenzonitrile
CID 130570159
ethane;2-methyl-2-(4-propan-2-ylphenyl)propanenitrile
CID 143997025
2-(3,4-difluorophenyl)-2-methylpropanenitrile
CID 55264652
4-tert-butyl-2-(2-methoxyethylsulfanyl)-1-methylbenzene
CID 5123799
5-(2-cyanopropan-2-yl)-3-ethylsulfanyl-N-methoxy-N-methylpyridine-2-carboxamide
CID 156880706
2-[3-bromo-4-(dibromomethyl)phenyl]-2-methylpropanenitrile
CID 175934226
2-[4-[(1R)-1-aminoethyl]phenyl]-2-methylpropanenitrile
CID 58298494
1-[(5-tert-butyl-2-methylphenyl)sulfanylmethyl]-2,4-dichlorobenzene
CID 4295592

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfanyl-4-methylphenyl)-2-methylpropanenitrile?
The IUPAC name of 2-(3-ethylsulfanyl-4-methylphenyl)-2-methylpropanenitrile (CID 168794824) is 2-(3-ethylsulfanyl-4-methylphenyl)-2-methylpropanenitrile.
What is the SMILES notation for 2-(3-ethylsulfanyl-4-methylphenyl)-2-methylpropanenitrile?
The canonical SMILES for 2-(3-ethylsulfanyl-4-methylphenyl)-2-methylpropanenitrile is CCSc1cc(C(C)(C)C#N)ccc1C.
What is the InChIKey of 2-(3-ethylsulfanyl-4-methylphenyl)-2-methylpropanenitrile?
The InChIKey is RUQXFJBCRPCKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NS/c1-5-15-12-8-11(7-6-10(12)2)13(3,4)9-14/h6-8H,5H2,1-4H3.
What are the key properties of 2-(3-ethylsulfanyl-4-methylphenyl)-2-methylpropanenitrile?
2-(3-ethylsulfanyl-4-methylphenyl)-2-methylpropanenitrile has a molecular weight of 219.35 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfanyl-4-methylphenyl)-2-methylpropanenitrile is sourced from PubChem (CID 168794824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).