2-(4-ethylphenyl)sulfanyl-2-methylpropanenitrile

C12H15NS — CID 117034061

IUPAC2-(4-ethylphenyl)sulfanyl-2-methylpropanenitrile
SMILESCCc1ccc(SC(C)(C)C#N)cc1
InChIInChI=1S/C12H15NS/c1-4-10-5-7-11(8-6-10)14-12(2,3)9-13/h5-8H,4H2,1-3H3
InChIKeyZXVQSCCGRXCRPR-UHFFFAOYSA-N
MW205.33 g/mol
LogP3.64
Rot. Bonds3

About 2-(4-ethylphenyl)sulfanyl-2-methylpropanenitrile

2-(4-ethylphenyl)sulfanyl-2-methylpropanenitrile (PubChem CID 117034061) has the molecular formula C12H15NS and a molecular weight of 205.33 g/mol. Its IUPAC name is 2-(4-ethylphenyl)sulfanyl-2-methylpropanenitrile.

Molecular Properties

Compound Name2-(4-ethylphenyl)sulfanyl-2-methylpropanenitrile
PubChem CID117034061
Molecular FormulaC12H15NS
Molecular Weight205.33 g/mol
Exact Mass205.09
IUPAC Name2-(4-ethylphenyl)sulfanyl-2-methylpropanenitrile
SMILESCCc1ccc(SC(C)(C)C#N)cc1
InChIInChI=1S/C12H15NS/c1-4-10-5-7-11(8-6-10)14-12(2,3)9-13/h5-8H,4H2,1-3H3
InChIKeyZXVQSCCGRXCRPR-UHFFFAOYSA-N
XLogP3.64
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.33
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-ethylanilino)-2-methylpropanenitrile
CID 82125457
1-ethyl-4-methylsulfanylbenzene
CID 142218139
1-ethyl-4-[4-(trifluoromethylsulfanyl)phenoxy]benzene
CID 22968904
3-[(4-ethylphenyl)methylamino]-2,2-dimethylpropanenitrile
CID 104587185
1,4-diethylbenzene;ethane
CID 91207141
alumane;1,4-diethylbenzene
CID 174296012
2-[(4-ethylphenyl)sulfanylmethyl]butanenitrile
CID 139616161
2-[(4-ethylphenyl)-hydroxymethyl]-2-methylbutanenitrile
CID 79136342
1-tert-butyl-4-ethylbenzene
CID 157359507
1-ethyl-4-methylsulfanylbenzene;methanamine
CID 168997767
ethane;2-(4-ethylphenyl)acetonitrile
CID 143828452
1-ethyl-4-(3-methylpentan-3-yl)benzene
CID 154560765

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylphenyl)sulfanyl-2-methylpropanenitrile?
The IUPAC name of 2-(4-ethylphenyl)sulfanyl-2-methylpropanenitrile (CID 117034061) is 2-(4-ethylphenyl)sulfanyl-2-methylpropanenitrile.
What is the SMILES notation for 2-(4-ethylphenyl)sulfanyl-2-methylpropanenitrile?
The canonical SMILES for 2-(4-ethylphenyl)sulfanyl-2-methylpropanenitrile is CCc1ccc(SC(C)(C)C#N)cc1.
What is the InChIKey of 2-(4-ethylphenyl)sulfanyl-2-methylpropanenitrile?
The InChIKey is ZXVQSCCGRXCRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NS/c1-4-10-5-7-11(8-6-10)14-12(2,3)9-13/h5-8H,4H2,1-3H3.
What are the key properties of 2-(4-ethylphenyl)sulfanyl-2-methylpropanenitrile?
2-(4-ethylphenyl)sulfanyl-2-methylpropanenitrile has a molecular weight of 205.33 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenyl)sulfanyl-2-methylpropanenitrile is sourced from PubChem (CID 117034061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).