1-chloro-2-methoxy-3-methylsulfanylbenzene

C8H9ClOS — CID 91880715

IUPAC1-chloro-2-methoxy-3-methylsulfanylbenzene
SMILESCOc1c(Cl)cccc1SC
InChIInChI=1S/C8H9ClOS/c1-10-8-6(9)4-3-5-7(8)11-2/h3-5H,1-2H3
InChIKeyGFMVPKSVINMCRA-UHFFFAOYSA-N
MW188.68 g/mol
LogP3.07
Rot. Bonds2

About 1-chloro-2-methoxy-3-methylsulfanylbenzene

1-chloro-2-methoxy-3-methylsulfanylbenzene (PubChem CID 91880715) has the molecular formula C8H9ClOS and a molecular weight of 188.68 g/mol. Its IUPAC name is 1-chloro-2-methoxy-3-methylsulfanylbenzene.

Molecular Properties

Compound Name1-chloro-2-methoxy-3-methylsulfanylbenzene
PubChem CID91880715
Molecular FormulaC8H9ClOS
Molecular Weight188.68 g/mol
Exact Mass188.01
IUPAC Name1-chloro-2-methoxy-3-methylsulfanylbenzene
SMILESCOc1c(Cl)cccc1SC
InChIInChI=1S/C8H9ClOS/c1-10-8-6(9)4-3-5-7(8)11-2/h3-5H,1-2H3
InChIKeyGFMVPKSVINMCRA-UHFFFAOYSA-N
XLogP3.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.68
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-chloro-2-methoxy-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-methoxy-3-methylsulfanylbenzene?
The IUPAC name of 1-chloro-2-methoxy-3-methylsulfanylbenzene (CID 91880715) is 1-chloro-2-methoxy-3-methylsulfanylbenzene.
What is the SMILES notation for 1-chloro-2-methoxy-3-methylsulfanylbenzene?
The canonical SMILES for 1-chloro-2-methoxy-3-methylsulfanylbenzene is COc1c(Cl)cccc1SC.
What is the InChIKey of 1-chloro-2-methoxy-3-methylsulfanylbenzene?
The InChIKey is GFMVPKSVINMCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClOS/c1-10-8-6(9)4-3-5-7(8)11-2/h3-5H,1-2H3.
What are the key properties of 1-chloro-2-methoxy-3-methylsulfanylbenzene?
1-chloro-2-methoxy-3-methylsulfanylbenzene has a molecular weight of 188.68 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-methoxy-3-methylsulfanylbenzene is sourced from PubChem (CID 91880715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).