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

C10H9NO2S — CID 22229254

IUPAC5-(3,4-dimethylphenyl)-1,3,4-oxathiazol-2-one
SMILESCc1ccc(-c2nsc(=O)o2)cc1C
InChIInChI=1S/C10H9NO2S/c1-6-3-4-8(5-7(6)2)9-11-14-10(12)13-9/h3-5H,1-2H3
InChIKeyDRVSMOBJJXVHMX-UHFFFAOYSA-N
MW207.25 g/mol
LogP2.38
Rot. Bonds1

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

5-(3,4-dimethylphenyl)-1,3,4-oxathiazol-2-one (PubChem CID 22229254) has the molecular formula C10H9NO2S and a molecular weight of 207.25 g/mol. Its IUPAC name is 5-(3,4-dimethylphenyl)-1,3,4-oxathiazol-2-one.

Molecular Properties

Compound Name5-(3,4-dimethylphenyl)-1,3,4-oxathiazol-2-one
PubChem CID22229254
Molecular FormulaC10H9NO2S
Molecular Weight207.25 g/mol
Exact Mass207.04
IUPAC Name5-(3,4-dimethylphenyl)-1,3,4-oxathiazol-2-one
SMILESCc1ccc(-c2nsc(=O)o2)cc1C
InChIInChI=1S/C10H9NO2S/c1-6-3-4-8(5-7(6)2)9-11-14-10(12)13-9/h3-5H,1-2H3
InChIKeyDRVSMOBJJXVHMX-UHFFFAOYSA-N
XLogP2.38
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethylphenyl)-1,3,4-oxathiazol-2-one?
The IUPAC name of 5-(3,4-dimethylphenyl)-1,3,4-oxathiazol-2-one (CID 22229254) is 5-(3,4-dimethylphenyl)-1,3,4-oxathiazol-2-one.
What is the SMILES notation for 5-(3,4-dimethylphenyl)-1,3,4-oxathiazol-2-one?
The canonical SMILES for 5-(3,4-dimethylphenyl)-1,3,4-oxathiazol-2-one is Cc1ccc(-c2nsc(=O)o2)cc1C.
What is the InChIKey of 5-(3,4-dimethylphenyl)-1,3,4-oxathiazol-2-one?
The InChIKey is DRVSMOBJJXVHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2S/c1-6-3-4-8(5-7(6)2)9-11-14-10(12)13-9/h3-5H,1-2H3.
What are the key properties of 5-(3,4-dimethylphenyl)-1,3,4-oxathiazol-2-one?
5-(3,4-dimethylphenyl)-1,3,4-oxathiazol-2-one has a molecular weight of 207.25 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethylphenyl)-1,3,4-oxathiazol-2-one is sourced from PubChem (CID 22229254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).