2-chloro-4-methoxy-6-methylbenzenethiol

C8H9ClOS — CID 91874586

IUPAC2-chloro-4-methoxy-6-methylbenzenethiol
SMILESCOc1cc(C)c(S)c(Cl)c1
InChIInChI=1S/C8H9ClOS/c1-5-3-6(10-2)4-7(9)8(5)11/h3-4,11H,1-2H3
InChIKeyFQLXUCQLHBEHAG-UHFFFAOYSA-N
MW188.68 g/mol
LogP2.95
Rot. Bonds1

About 2-chloro-4-methoxy-6-methylbenzenethiol

2-chloro-4-methoxy-6-methylbenzenethiol (PubChem CID 91874586) has the molecular formula C8H9ClOS and a molecular weight of 188.68 g/mol. Its IUPAC name is 2-chloro-4-methoxy-6-methylbenzenethiol.

Molecular Properties

Compound Name2-chloro-4-methoxy-6-methylbenzenethiol
PubChem CID91874586
Molecular FormulaC8H9ClOS
Molecular Weight188.68 g/mol
Exact Mass188.01
IUPAC Name2-chloro-4-methoxy-6-methylbenzenethiol
SMILESCOc1cc(C)c(S)c(Cl)c1
InChIInChI=1S/C8H9ClOS/c1-5-3-6(10-2)4-7(9)8(5)11/h3-4,11H,1-2H3
InChIKeyFQLXUCQLHBEHAG-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 2-chloro-4-methoxy-6-methylbenzenethiol?
The IUPAC name of 2-chloro-4-methoxy-6-methylbenzenethiol (CID 91874586) is 2-chloro-4-methoxy-6-methylbenzenethiol.
What is the SMILES notation for 2-chloro-4-methoxy-6-methylbenzenethiol?
The canonical SMILES for 2-chloro-4-methoxy-6-methylbenzenethiol is COc1cc(C)c(S)c(Cl)c1.
What is the InChIKey of 2-chloro-4-methoxy-6-methylbenzenethiol?
The InChIKey is FQLXUCQLHBEHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClOS/c1-5-3-6(10-2)4-7(9)8(5)11/h3-4,11H,1-2H3.
What are the key properties of 2-chloro-4-methoxy-6-methylbenzenethiol?
2-chloro-4-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 2-chloro-4-methoxy-6-methylbenzenethiol is sourced from PubChem (CID 91874586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).