5-chloro-6-methyloxathiazin-4-one

C4H4ClNO2S — CID 57070039

IUPAC5-chloro-6-methyloxathiazin-4-one
SMILESCC1=C(Cl)C(=O)NSO1
InChIInChI=1S/C4H4ClNO2S/c1-2-3(5)4(7)6-9-8-2/h1H3,(H,6,7)
InChIKeyFJQIUDPREABLGC-UHFFFAOYSA-N
MW165.60 g/mol
LogP1.17
Rot. Bonds

About 5-chloro-6-methyloxathiazin-4-one

5-chloro-6-methyloxathiazin-4-one (PubChem CID 57070039) has the molecular formula C4H4ClNO2S and a molecular weight of 165.60 g/mol. Its IUPAC name is 5-chloro-6-methyloxathiazin-4-one.

Molecular Properties

Compound Name5-chloro-6-methyloxathiazin-4-one
PubChem CID57070039
Molecular FormulaC4H4ClNO2S
Molecular Weight165.60 g/mol
Exact Mass164.97
IUPAC Name5-chloro-6-methyloxathiazin-4-one
SMILESCC1=C(Cl)C(=O)NSO1
InChIInChI=1S/C4H4ClNO2S/c1-2-3(5)4(7)6-9-8-2/h1H3,(H,6,7)
InChIKeyFJQIUDPREABLGC-UHFFFAOYSA-N
XLogP1.17
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.60
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-methyloxathiazin-4-one?
The IUPAC name of 5-chloro-6-methyloxathiazin-4-one (CID 57070039) is 5-chloro-6-methyloxathiazin-4-one.
What is the SMILES notation for 5-chloro-6-methyloxathiazin-4-one?
The canonical SMILES for 5-chloro-6-methyloxathiazin-4-one is CC1=C(Cl)C(=O)NSO1.
What is the InChIKey of 5-chloro-6-methyloxathiazin-4-one?
The InChIKey is FJQIUDPREABLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4ClNO2S/c1-2-3(5)4(7)6-9-8-2/h1H3,(H,6,7).
What are the key properties of 5-chloro-6-methyloxathiazin-4-one?
5-chloro-6-methyloxathiazin-4-one has a molecular weight of 165.60 g/mol, XLogP of 1.17, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-methyloxathiazin-4-one is sourced from PubChem (CID 57070039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).