5-(4-chlorophenyl)-1,3,4-oxathiazol-2-one

C8H4ClNO2S — CID 819453

IUPAC5-(4-chlorophenyl)-1,3,4-oxathiazol-2-one
SMILESO=c1oc(-c2ccc(Cl)cc2)ns1
InChIInChI=1S/C8H4ClNO2S/c9-6-3-1-5(2-4-6)7-10-13-8(11)12-7/h1-4H
InChIKeyFHAPVFFWHRPZFA-UHFFFAOYSA-N
MW213.65 g/mol
LogP2.42
Rot. Bonds1

About 5-(4-chlorophenyl)-1,3,4-oxathiazol-2-one

5-(4-chlorophenyl)-1,3,4-oxathiazol-2-one (PubChem CID 819453) has the molecular formula C8H4ClNO2S and a molecular weight of 213.65 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1,3,4-oxathiazol-2-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-1,3,4-oxathiazol-2-one
PubChem CID819453
Molecular FormulaC8H4ClNO2S
Molecular Weight213.65 g/mol
Exact Mass212.97
IUPAC Name5-(4-chlorophenyl)-1,3,4-oxathiazol-2-one
SMILESO=c1oc(-c2ccc(Cl)cc2)ns1
InChIInChI=1S/C8H4ClNO2S/c9-6-3-1-5(2-4-6)7-10-13-8(11)12-7/h1-4H
InChIKeyFHAPVFFWHRPZFA-UHFFFAOYSA-N
XLogP2.42
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.65
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-1,3,4-oxathiazol-2-one?
The IUPAC name of 5-(4-chlorophenyl)-1,3,4-oxathiazol-2-one (CID 819453) is 5-(4-chlorophenyl)-1,3,4-oxathiazol-2-one.
What is the SMILES notation for 5-(4-chlorophenyl)-1,3,4-oxathiazol-2-one?
The canonical SMILES for 5-(4-chlorophenyl)-1,3,4-oxathiazol-2-one is O=c1oc(-c2ccc(Cl)cc2)ns1.
What is the InChIKey of 5-(4-chlorophenyl)-1,3,4-oxathiazol-2-one?
The InChIKey is FHAPVFFWHRPZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClNO2S/c9-6-3-1-5(2-4-6)7-10-13-8(11)12-7/h1-4H.
What are the key properties of 5-(4-chlorophenyl)-1,3,4-oxathiazol-2-one?
5-(4-chlorophenyl)-1,3,4-oxathiazol-2-one has a molecular weight of 213.65 g/mol, XLogP of 2.42, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-1,3,4-oxathiazol-2-one is sourced from PubChem (CID 819453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).