5-chloro-2-methoxy-3-methylbenzenethiol

C8H9ClOS — CID 83530562

IUPAC5-chloro-2-methoxy-3-methylbenzenethiol
SMILESCOc1c(C)cc(Cl)cc1S
InChIInChI=1S/C8H9ClOS/c1-5-3-6(9)4-7(11)8(5)10-2/h3-4,11H,1-2H3
InChIKeySBEWVZUMXRVUGH-UHFFFAOYSA-N
MW188.68 g/mol
LogP2.95
Rot. Bonds1

About 5-chloro-2-methoxy-3-methylbenzenethiol

5-chloro-2-methoxy-3-methylbenzenethiol (PubChem CID 83530562) has the molecular formula C8H9ClOS and a molecular weight of 188.68 g/mol. Its IUPAC name is 5-chloro-2-methoxy-3-methylbenzenethiol.

Molecular Properties

Compound Name5-chloro-2-methoxy-3-methylbenzenethiol
PubChem CID83530562
Molecular FormulaC8H9ClOS
Molecular Weight188.68 g/mol
Exact Mass188.01
IUPAC Name5-chloro-2-methoxy-3-methylbenzenethiol
SMILESCOc1c(C)cc(Cl)cc1S
InChIInChI=1S/C8H9ClOS/c1-5-3-6(9)4-7(11)8(5)10-2/h3-4,11H,1-2H3
InChIKeySBEWVZUMXRVUGH-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'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-3-methylbenzenethiol?
The IUPAC name of 5-chloro-2-methoxy-3-methylbenzenethiol (CID 83530562) is 5-chloro-2-methoxy-3-methylbenzenethiol.
What is the SMILES notation for 5-chloro-2-methoxy-3-methylbenzenethiol?
The canonical SMILES for 5-chloro-2-methoxy-3-methylbenzenethiol is COc1c(C)cc(Cl)cc1S.
What is the InChIKey of 5-chloro-2-methoxy-3-methylbenzenethiol?
The InChIKey is SBEWVZUMXRVUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClOS/c1-5-3-6(9)4-7(11)8(5)10-2/h3-4,11H,1-2H3.
What are the key properties of 5-chloro-2-methoxy-3-methylbenzenethiol?
5-chloro-2-methoxy-3-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 5-chloro-2-methoxy-3-methylbenzenethiol is sourced from PubChem (CID 83530562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).