2,3-dichloro-4-methylbenzenethiol

C7H6Cl2S — CID 91874131

IUPAC2,3-dichloro-4-methylbenzenethiol
SMILESCc1ccc(S)c(Cl)c1Cl
InChIInChI=1S/C7H6Cl2S/c1-4-2-3-5(10)7(9)6(4)8/h2-3,10H,1H3
InChIKeyFKKCPRDQMBEBTO-UHFFFAOYSA-N
MW193.10 g/mol
LogP3.59
Rot. Bonds

About 2,3-dichloro-4-methylbenzenethiol

2,3-dichloro-4-methylbenzenethiol (PubChem CID 91874131) has the molecular formula C7H6Cl2S and a molecular weight of 193.10 g/mol. Its IUPAC name is 2,3-dichloro-4-methylbenzenethiol.

Molecular Properties

Compound Name2,3-dichloro-4-methylbenzenethiol
PubChem CID91874131
Molecular FormulaC7H6Cl2S
Molecular Weight193.10 g/mol
Exact Mass191.96
IUPAC Name2,3-dichloro-4-methylbenzenethiol
SMILESCc1ccc(S)c(Cl)c1Cl
InChIInChI=1S/C7H6Cl2S/c1-4-2-3-5(10)7(9)6(4)8/h2-3,10H,1H3
InChIKeyFKKCPRDQMBEBTO-UHFFFAOYSA-N
XLogP3.59
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.10
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 2,3-dichloro-4-methylbenzenethiol?
The IUPAC name of 2,3-dichloro-4-methylbenzenethiol (CID 91874131) is 2,3-dichloro-4-methylbenzenethiol.
What is the SMILES notation for 2,3-dichloro-4-methylbenzenethiol?
The canonical SMILES for 2,3-dichloro-4-methylbenzenethiol is Cc1ccc(S)c(Cl)c1Cl.
What is the InChIKey of 2,3-dichloro-4-methylbenzenethiol?
The InChIKey is FKKCPRDQMBEBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6Cl2S/c1-4-2-3-5(10)7(9)6(4)8/h2-3,10H,1H3.
What are the key properties of 2,3-dichloro-4-methylbenzenethiol?
2,3-dichloro-4-methylbenzenethiol has a molecular weight of 193.10 g/mol, XLogP of 3.59, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-4-methylbenzenethiol is sourced from PubChem (CID 91874131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).