2,6-dimethyl-4-methylsulfanylbenzonitrile

C10H11NS — CID 59208149

IUPAC2,6-dimethyl-4-methylsulfanylbenzonitrile
SMILESCSc1cc(C)c(C#N)c(C)c1
InChIInChI=1S/C10H11NS/c1-7-4-9(12-3)5-8(2)10(7)6-11/h4-5H,1-3H3
InChIKeySRNNFCHUIBFJGH-UHFFFAOYSA-N
MW177.27 g/mol
LogP2.90
Rot. Bonds1

About 2,6-dimethyl-4-methylsulfanylbenzonitrile

2,6-dimethyl-4-methylsulfanylbenzonitrile (PubChem CID 59208149) has the molecular formula C10H11NS and a molecular weight of 177.27 g/mol. Its IUPAC name is 2,6-dimethyl-4-methylsulfanylbenzonitrile.

Molecular Properties

Compound Name2,6-dimethyl-4-methylsulfanylbenzonitrile
PubChem CID59208149
Molecular FormulaC10H11NS
Molecular Weight177.27 g/mol
Exact Mass177.06
IUPAC Name2,6-dimethyl-4-methylsulfanylbenzonitrile
SMILESCSc1cc(C)c(C#N)c(C)c1
InChIInChI=1S/C10H11NS/c1-7-4-9(12-3)5-8(2)10(7)6-11/h4-5H,1-3H3
InChIKeySRNNFCHUIBFJGH-UHFFFAOYSA-N
XLogP2.90
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.27
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2,6-dimethyl-4-methylsulfanylbenzonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-methylsulfanylbenzonitrile?
The IUPAC name of 2,6-dimethyl-4-methylsulfanylbenzonitrile (CID 59208149) is 2,6-dimethyl-4-methylsulfanylbenzonitrile.
What is the SMILES notation for 2,6-dimethyl-4-methylsulfanylbenzonitrile?
The canonical SMILES for 2,6-dimethyl-4-methylsulfanylbenzonitrile is CSc1cc(C)c(C#N)c(C)c1.
What is the InChIKey of 2,6-dimethyl-4-methylsulfanylbenzonitrile?
The InChIKey is SRNNFCHUIBFJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NS/c1-7-4-9(12-3)5-8(2)10(7)6-11/h4-5H,1-3H3.
What are the key properties of 2,6-dimethyl-4-methylsulfanylbenzonitrile?
2,6-dimethyl-4-methylsulfanylbenzonitrile has a molecular weight of 177.27 g/mol, XLogP of 2.90, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-methylsulfanylbenzonitrile is sourced from PubChem (CID 59208149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).