3-chloro-2-methoxy-6-methylbenzenethiol

C8H9ClOS — CID 91874666

IUPAC3-chloro-2-methoxy-6-methylbenzenethiol
SMILESCOc1c(Cl)ccc(C)c1S
InChIInChI=1S/C8H9ClOS/c1-5-3-4-6(9)7(10-2)8(5)11/h3-4,11H,1-2H3
InChIKeyNVBMQPLQYWXXDG-UHFFFAOYSA-N
MW188.68 g/mol
LogP2.95
Rot. Bonds1

About 3-chloro-2-methoxy-6-methylbenzenethiol

3-chloro-2-methoxy-6-methylbenzenethiol (PubChem CID 91874666) has the molecular formula C8H9ClOS and a molecular weight of 188.68 g/mol. Its IUPAC name is 3-chloro-2-methoxy-6-methylbenzenethiol.

Molecular Properties

Compound Name3-chloro-2-methoxy-6-methylbenzenethiol
PubChem CID91874666
Molecular FormulaC8H9ClOS
Molecular Weight188.68 g/mol
Exact Mass188.01
IUPAC Name3-chloro-2-methoxy-6-methylbenzenethiol
SMILESCOc1c(Cl)ccc(C)c1S
InChIInChI=1S/C8H9ClOS/c1-5-3-4-6(9)7(10-2)8(5)11/h3-4,11H,1-2H3
InChIKeyNVBMQPLQYWXXDG-UHFFFAOYSA-N
XLogP2.95
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.68
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-chloro-2-methoxy-6-methylbenzenethiol with MolForge

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

Launch Full Analysis

Related Compounds

2-(3-chloro-2-methoxy-6-methylphenyl)ethanol
CID 117289652
2-(3-chloro-6-hydroxy-2-methoxyphenyl)-3-methoxy-4-methylphenol
CID 143347390
1-(3-chloro-2-methoxy-6-methylphenyl)ethanone
CID 84668544
3,6-dimethylbenzene-1,2-dithiol
CID 10036980
6-amino-2-methoxy-3-methylbenzenethiol
CID 20566093
1,2-dichloro-3-methoxy-4-methylbenzene;2,3-dichloro-6-methylphenol
CID 159078208
4-chloro-3-methoxybenzene-1,2-diol
CID 21449636
1-chloro-4-(4-chloro-2-fluoro-3-methoxyphenyl)-3-fluoro-2-methoxybenzene
CID 122700549
4-[(3-chloro-2-methoxy-6-methylphenyl)methyl]piperidine
CID 117387735
2-chloro-3-methoxy-4-methylbenzonitrile
CID 117278975
4-chloro-2-methoxy-3-methylphenol
CID 124706065
1-chloro-2-ethoxy-3,4-dimethylbenzene
CID 143804425

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methoxy-6-methylbenzenethiol?
The IUPAC name of 3-chloro-2-methoxy-6-methylbenzenethiol (CID 91874666) is 3-chloro-2-methoxy-6-methylbenzenethiol.
What is the SMILES notation for 3-chloro-2-methoxy-6-methylbenzenethiol?
The canonical SMILES for 3-chloro-2-methoxy-6-methylbenzenethiol is COc1c(Cl)ccc(C)c1S.
What is the InChIKey of 3-chloro-2-methoxy-6-methylbenzenethiol?
The InChIKey is NVBMQPLQYWXXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClOS/c1-5-3-4-6(9)7(10-2)8(5)11/h3-4,11H,1-2H3.
What are the key properties of 3-chloro-2-methoxy-6-methylbenzenethiol?
3-chloro-2-methoxy-6-methylbenzenethiol has a molecular weight of 188.68 g/mol, XLogP of 2.95, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methoxy-6-methylbenzenethiol is sourced from PubChem (CID 91874666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).