3-chlorobenzenethiol

C6H5ClS — CID 16257

IUPAC3-chlorobenzenethiol
SMILESSc1cccc(Cl)c1
InChIInChI=1S/C6H5ClS/c7-5-2-1-3-6(8)4-5/h1-4,8H
InChIKeyCQJDYPZUDYXHLM-UHFFFAOYSA-N
MW144.63 g/mol
LogP2.63
Rot. Bonds

About 3-chlorobenzenethiol

3-chlorobenzenethiol (PubChem CID 16257) has the molecular formula C6H5ClS and a molecular weight of 144.63 g/mol. Its IUPAC name is 3-chlorobenzenethiol.

Molecular Properties

Compound Name3-chlorobenzenethiol
PubChem CID16257
Molecular FormulaC6H5ClS
Molecular Weight144.63 g/mol
Exact Mass143.98
IUPAC Name3-chlorobenzenethiol
SMILESSc1cccc(Cl)c1
InChIInChI=1S/C6H5ClS/c7-5-2-1-3-6(8)4-5/h1-4,8H
InChIKeyCQJDYPZUDYXHLM-UHFFFAOYSA-N
XLogP2.63
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.63
LogP ≤ 52.63
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 3-chlorobenzenethiol?
The IUPAC name of 3-chlorobenzenethiol (CID 16257) is 3-chlorobenzenethiol.
What is the SMILES notation for 3-chlorobenzenethiol?
The canonical SMILES for 3-chlorobenzenethiol is Sc1cccc(Cl)c1.
What is the InChIKey of 3-chlorobenzenethiol?
The InChIKey is CQJDYPZUDYXHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClS/c7-5-2-1-3-6(8)4-5/h1-4,8H.
What are the key properties of 3-chlorobenzenethiol?
3-chlorobenzenethiol has a molecular weight of 144.63 g/mol, XLogP of 2.63, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chlorobenzenethiol is sourced from PubChem (CID 16257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).