[5-(2-chlorophenyl)-1,2-oxazol-3-yl]methanethiol

C10H8ClNOS — CID 165473131

IUPAC[5-(2-chlorophenyl)-1,2-oxazol-3-yl]methanethiol
SMILESSCc1cc(-c2ccccc2Cl)on1
InChIInChI=1S/C10H8ClNOS/c11-9-4-2-1-3-8(9)10-5-7(6-14)12-13-10/h1-5,14H,6H2
InChIKeyXCZOVNOAYYJOHJ-UHFFFAOYSA-N
MW225.70 g/mol
LogP3.42
Rot. Bonds2

About [5-(2-chlorophenyl)-1,2-oxazol-3-yl]methanethiol

[5-(2-chlorophenyl)-1,2-oxazol-3-yl]methanethiol (PubChem CID 165473131) has the molecular formula C10H8ClNOS and a molecular weight of 225.70 g/mol. Its IUPAC name is [5-(2-chlorophenyl)-1,2-oxazol-3-yl]methanethiol.

Molecular Properties

Compound Name[5-(2-chlorophenyl)-1,2-oxazol-3-yl]methanethiol
PubChem CID165473131
Molecular FormulaC10H8ClNOS
Molecular Weight225.70 g/mol
Exact Mass225.00
IUPAC Name[5-(2-chlorophenyl)-1,2-oxazol-3-yl]methanethiol
SMILESSCc1cc(-c2ccccc2Cl)on1
InChIInChI=1S/C10H8ClNOS/c11-9-4-2-1-3-8(9)10-5-7(6-14)12-13-10/h1-5,14H,6H2
InChIKeyXCZOVNOAYYJOHJ-UHFFFAOYSA-N
XLogP3.42
TPSA26.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.70
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [5-(2-chlorophenyl)-1,2-oxazol-3-yl]methanethiol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-(2-chlorophenyl)-1,2-oxazol-3-yl]methanethiol?
The IUPAC name of [5-(2-chlorophenyl)-1,2-oxazol-3-yl]methanethiol (CID 165473131) is [5-(2-chlorophenyl)-1,2-oxazol-3-yl]methanethiol.
What is the SMILES notation for [5-(2-chlorophenyl)-1,2-oxazol-3-yl]methanethiol?
The canonical SMILES for [5-(2-chlorophenyl)-1,2-oxazol-3-yl]methanethiol is SCc1cc(-c2ccccc2Cl)on1.
What is the InChIKey of [5-(2-chlorophenyl)-1,2-oxazol-3-yl]methanethiol?
The InChIKey is XCZOVNOAYYJOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNOS/c11-9-4-2-1-3-8(9)10-5-7(6-14)12-13-10/h1-5,14H,6H2.
What are the key properties of [5-(2-chlorophenyl)-1,2-oxazol-3-yl]methanethiol?
[5-(2-chlorophenyl)-1,2-oxazol-3-yl]methanethiol has a molecular weight of 225.70 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-chlorophenyl)-1,2-oxazol-3-yl]methanethiol is sourced from PubChem (CID 165473131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).