5-chloro-3-methyl-1,2-oxazole-4-sulfinic acid

C4H4ClNO3S — CID 114287228

IUPAC5-chloro-3-methyl-1,2-oxazole-4-sulfinic acid
SMILESCc1noc(Cl)c1S(=O)O
InChIInChI=1S/C4H4ClNO3S/c1-2-3(10(7)8)4(5)9-6-2/h1H3,(H,7,8)
InChIKeyCYJKZHOSJBPCKD-UHFFFAOYSA-N
MW181.60 g/mol
LogP1.22
Rot. Bonds1

About 5-chloro-3-methyl-1,2-oxazole-4-sulfinic acid

5-chloro-3-methyl-1,2-oxazole-4-sulfinic acid (PubChem CID 114287228) has the molecular formula C4H4ClNO3S and a molecular weight of 181.60 g/mol. Its IUPAC name is 5-chloro-3-methyl-1,2-oxazole-4-sulfinic acid.

Molecular Properties

Compound Name5-chloro-3-methyl-1,2-oxazole-4-sulfinic acid
PubChem CID114287228
Molecular FormulaC4H4ClNO3S
Molecular Weight181.60 g/mol
Exact Mass180.96
IUPAC Name5-chloro-3-methyl-1,2-oxazole-4-sulfinic acid
SMILESCc1noc(Cl)c1S(=O)O
InChIInChI=1S/C4H4ClNO3S/c1-2-3(10(7)8)4(5)9-6-2/h1H3,(H,7,8)
InChIKeyCYJKZHOSJBPCKD-UHFFFAOYSA-N
XLogP1.22
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.60
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-chloro-3-methyl-1,2-oxazole-4-sulfinic acid 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-chloro-3-methyl-1,2-oxazole-4-sulfinic acid?
The IUPAC name of 5-chloro-3-methyl-1,2-oxazole-4-sulfinic acid (CID 114287228) is 5-chloro-3-methyl-1,2-oxazole-4-sulfinic acid.
What is the SMILES notation for 5-chloro-3-methyl-1,2-oxazole-4-sulfinic acid?
The canonical SMILES for 5-chloro-3-methyl-1,2-oxazole-4-sulfinic acid is Cc1noc(Cl)c1S(=O)O.
What is the InChIKey of 5-chloro-3-methyl-1,2-oxazole-4-sulfinic acid?
The InChIKey is CYJKZHOSJBPCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4ClNO3S/c1-2-3(10(7)8)4(5)9-6-2/h1H3,(H,7,8).
What are the key properties of 5-chloro-3-methyl-1,2-oxazole-4-sulfinic acid?
5-chloro-3-methyl-1,2-oxazole-4-sulfinic acid has a molecular weight of 181.60 g/mol, XLogP of 1.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-methyl-1,2-oxazole-4-sulfinic acid is sourced from PubChem (CID 114287228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).