1-chloro-2-methyl-3-methylsulfanylbenzene

C8H9ClS — CID 14801176

IUPAC1-chloro-2-methyl-3-methylsulfanylbenzene
SMILESCSc1cccc(Cl)c1C
InChIInChI=1S/C8H9ClS/c1-6-7(9)4-3-5-8(6)10-2/h3-5H,1-2H3
InChIKeyQNMYJMZVOFQIRD-UHFFFAOYSA-N
MW172.68 g/mol
LogP3.37
Rot. Bonds1

About 1-chloro-2-methyl-3-methylsulfanylbenzene

1-chloro-2-methyl-3-methylsulfanylbenzene (PubChem CID 14801176) has the molecular formula C8H9ClS and a molecular weight of 172.68 g/mol. Its IUPAC name is 1-chloro-2-methyl-3-methylsulfanylbenzene.

Molecular Properties

Compound Name1-chloro-2-methyl-3-methylsulfanylbenzene
PubChem CID14801176
Molecular FormulaC8H9ClS
Molecular Weight172.68 g/mol
Exact Mass172.01
IUPAC Name1-chloro-2-methyl-3-methylsulfanylbenzene
SMILESCSc1cccc(Cl)c1C
InChIInChI=1S/C8H9ClS/c1-6-7(9)4-3-5-8(6)10-2/h3-5H,1-2H3
InChIKeyQNMYJMZVOFQIRD-UHFFFAOYSA-N
XLogP3.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.68
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-chloro-2-methyl-3-methylsulfanylbenzene 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 1-chloro-2-methyl-3-methylsulfanylbenzene?
The IUPAC name of 1-chloro-2-methyl-3-methylsulfanylbenzene (CID 14801176) is 1-chloro-2-methyl-3-methylsulfanylbenzene.
What is the SMILES notation for 1-chloro-2-methyl-3-methylsulfanylbenzene?
The canonical SMILES for 1-chloro-2-methyl-3-methylsulfanylbenzene is CSc1cccc(Cl)c1C.
What is the InChIKey of 1-chloro-2-methyl-3-methylsulfanylbenzene?
The InChIKey is QNMYJMZVOFQIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClS/c1-6-7(9)4-3-5-8(6)10-2/h3-5H,1-2H3.
What are the key properties of 1-chloro-2-methyl-3-methylsulfanylbenzene?
1-chloro-2-methyl-3-methylsulfanylbenzene has a molecular weight of 172.68 g/mol, XLogP of 3.37, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-methyl-3-methylsulfanylbenzene is sourced from PubChem (CID 14801176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).