3-(2,4,6-trimethylphenyl)sulfanylpropanenitrile

C12H15NS — CID 117033966

IUPAC3-(2,4,6-trimethylphenyl)sulfanylpropanenitrile
SMILESCc1cc(C)c(SCCC#N)c(C)c1
InChIInChI=1S/C12H15NS/c1-9-7-10(2)12(11(3)8-9)14-6-4-5-13/h7-8H,4,6H2,1-3H3
InChIKeyXUZQLEBBJNITMW-UHFFFAOYSA-N
MW205.33 g/mol
LogP3.62
Rot. Bonds3

About 3-(2,4,6-trimethylphenyl)sulfanylpropanenitrile

3-(2,4,6-trimethylphenyl)sulfanylpropanenitrile (PubChem CID 117033966) has the molecular formula C12H15NS and a molecular weight of 205.33 g/mol. Its IUPAC name is 3-(2,4,6-trimethylphenyl)sulfanylpropanenitrile.

Molecular Properties

Compound Name3-(2,4,6-trimethylphenyl)sulfanylpropanenitrile
PubChem CID117033966
Molecular FormulaC12H15NS
Molecular Weight205.33 g/mol
Exact Mass205.09
IUPAC Name3-(2,4,6-trimethylphenyl)sulfanylpropanenitrile
SMILESCc1cc(C)c(SCCC#N)c(C)c1
InChIInChI=1S/C12H15NS/c1-9-7-10(2)12(11(3)8-9)14-6-4-5-13/h7-8H,4,6H2,1-3H3
InChIKeyXUZQLEBBJNITMW-UHFFFAOYSA-N
XLogP3.62
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 ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4,6-trimethylphenyl)sulfanylpropanenitrile?
The IUPAC name of 3-(2,4,6-trimethylphenyl)sulfanylpropanenitrile (CID 117033966) is 3-(2,4,6-trimethylphenyl)sulfanylpropanenitrile.
What is the SMILES notation for 3-(2,4,6-trimethylphenyl)sulfanylpropanenitrile?
The canonical SMILES for 3-(2,4,6-trimethylphenyl)sulfanylpropanenitrile is Cc1cc(C)c(SCCC#N)c(C)c1.
What is the InChIKey of 3-(2,4,6-trimethylphenyl)sulfanylpropanenitrile?
The InChIKey is XUZQLEBBJNITMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NS/c1-9-7-10(2)12(11(3)8-9)14-6-4-5-13/h7-8H,4,6H2,1-3H3.
What are the key properties of 3-(2,4,6-trimethylphenyl)sulfanylpropanenitrile?
3-(2,4,6-trimethylphenyl)sulfanylpropanenitrile has a molecular weight of 205.33 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4,6-trimethylphenyl)sulfanylpropanenitrile is sourced from PubChem (CID 117033966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).