4-chloro-5-[(2-methylphenyl)sulfanylmethyl]-1,2-oxazol-3-one

C11H10ClNO2S — CID 13279343

IUPAC4-chloro-5-[(2-methylphenyl)sulfanylmethyl]-1,2-oxazol-3-one
SMILESCc1ccccc1SCc1o[nH]c(=O)c1Cl
InChIInChI=1S/C11H10ClNO2S/c1-7-4-2-3-5-9(7)16-6-8-10(12)11(14)13-15-8/h2-5H,6H2,1H3,(H,13,14)
InChIKeyZWIGITMDUKVHMK-UHFFFAOYSA-N
MW255.73 g/mol
LogP3.22
Rot. Bonds3

About 4-chloro-5-[(2-methylphenyl)sulfanylmethyl]-1,2-oxazol-3-one

4-chloro-5-[(2-methylphenyl)sulfanylmethyl]-1,2-oxazol-3-one (PubChem CID 13279343) has the molecular formula C11H10ClNO2S and a molecular weight of 255.73 g/mol. Its IUPAC name is 4-chloro-5-[(2-methylphenyl)sulfanylmethyl]-1,2-oxazol-3-one.

Molecular Properties

Compound Name4-chloro-5-[(2-methylphenyl)sulfanylmethyl]-1,2-oxazol-3-one
PubChem CID13279343
Molecular FormulaC11H10ClNO2S
Molecular Weight255.73 g/mol
Exact Mass255.01
IUPAC Name4-chloro-5-[(2-methylphenyl)sulfanylmethyl]-1,2-oxazol-3-one
SMILESCc1ccccc1SCc1o[nH]c(=O)c1Cl
InChIInChI=1S/C11H10ClNO2S/c1-7-4-2-3-5-9(7)16-6-8-10(12)11(14)13-15-8/h2-5H,6H2,1H3,(H,13,14)
InChIKeyZWIGITMDUKVHMK-UHFFFAOYSA-N
XLogP3.22
TPSA46.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.73
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-chloro-5-[(2-methylphenyl)sulfanylmethyl]-1,2-oxazol-3-one 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 4-chloro-5-[(2-methylphenyl)sulfanylmethyl]-1,2-oxazol-3-one?
The IUPAC name of 4-chloro-5-[(2-methylphenyl)sulfanylmethyl]-1,2-oxazol-3-one (CID 13279343) is 4-chloro-5-[(2-methylphenyl)sulfanylmethyl]-1,2-oxazol-3-one.
What is the SMILES notation for 4-chloro-5-[(2-methylphenyl)sulfanylmethyl]-1,2-oxazol-3-one?
The canonical SMILES for 4-chloro-5-[(2-methylphenyl)sulfanylmethyl]-1,2-oxazol-3-one is Cc1ccccc1SCc1o[nH]c(=O)c1Cl.
What is the InChIKey of 4-chloro-5-[(2-methylphenyl)sulfanylmethyl]-1,2-oxazol-3-one?
The InChIKey is ZWIGITMDUKVHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO2S/c1-7-4-2-3-5-9(7)16-6-8-10(12)11(14)13-15-8/h2-5H,6H2,1H3,(H,13,14).
What are the key properties of 4-chloro-5-[(2-methylphenyl)sulfanylmethyl]-1,2-oxazol-3-one?
4-chloro-5-[(2-methylphenyl)sulfanylmethyl]-1,2-oxazol-3-one has a molecular weight of 255.73 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(2-methylphenyl)sulfanylmethyl]-1,2-oxazol-3-one is sourced from PubChem (CID 13279343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).