2-(2-ethyl-4-methylsulfanylphenyl)acetonitrile

C11H13NS — CID 91881729

IUPAC2-(2-ethyl-4-methylsulfanylphenyl)acetonitrile
SMILESCCc1cc(SC)ccc1CC#N
InChIInChI=1S/C11H13NS/c1-3-9-8-11(13-2)5-4-10(9)6-7-12/h4-5,8H,3,6H2,1-2H3
InChIKeyPUAGORWIAMINMM-UHFFFAOYSA-N
MW191.30 g/mol
LogP3.04
Rot. Bonds3

About 2-(2-ethyl-4-methylsulfanylphenyl)acetonitrile

2-(2-ethyl-4-methylsulfanylphenyl)acetonitrile (PubChem CID 91881729) has the molecular formula C11H13NS and a molecular weight of 191.30 g/mol. Its IUPAC name is 2-(2-ethyl-4-methylsulfanylphenyl)acetonitrile.

Molecular Properties

Compound Name2-(2-ethyl-4-methylsulfanylphenyl)acetonitrile
PubChem CID91881729
Molecular FormulaC11H13NS
Molecular Weight191.30 g/mol
Exact Mass191.08
IUPAC Name2-(2-ethyl-4-methylsulfanylphenyl)acetonitrile
SMILESCCc1cc(SC)ccc1CC#N
InChIInChI=1S/C11H13NS/c1-3-9-8-11(13-2)5-4-10(9)6-7-12/h4-5,8H,3,6H2,1-2H3
InChIKeyPUAGORWIAMINMM-UHFFFAOYSA-N
XLogP3.04
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 ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-4-methylsulfanylphenyl)acetonitrile?
The IUPAC name of 2-(2-ethyl-4-methylsulfanylphenyl)acetonitrile (CID 91881729) is 2-(2-ethyl-4-methylsulfanylphenyl)acetonitrile.
What is the SMILES notation for 2-(2-ethyl-4-methylsulfanylphenyl)acetonitrile?
The canonical SMILES for 2-(2-ethyl-4-methylsulfanylphenyl)acetonitrile is CCc1cc(SC)ccc1CC#N.
What is the InChIKey of 2-(2-ethyl-4-methylsulfanylphenyl)acetonitrile?
The InChIKey is PUAGORWIAMINMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NS/c1-3-9-8-11(13-2)5-4-10(9)6-7-12/h4-5,8H,3,6H2,1-2H3.
What are the key properties of 2-(2-ethyl-4-methylsulfanylphenyl)acetonitrile?
2-(2-ethyl-4-methylsulfanylphenyl)acetonitrile has a molecular weight of 191.30 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-4-methylsulfanylphenyl)acetonitrile is sourced from PubChem (CID 91881729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).