4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,3,4-oxathiazinane 3,3-dioxide

C9H14N2O4S — CID 70720856

IUPAC4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,3,4-oxathiazinane 3,3-dioxide
SMILESCc1noc(C)c1CN1CCOCS1(=O)=O
InChIInChI=1S/C9H14N2O4S/c1-7-9(8(2)15-10-7)5-11-3-4-14-6-16(11,12)13/h3-6H2,1-2H3
InChIKeyAUTIQHYOTCHYKM-UHFFFAOYSA-N
MW246.29 g/mol
LogP0.41
Rot. Bonds2

About 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,3,4-oxathiazinane 3,3-dioxide

4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,3,4-oxathiazinane 3,3-dioxide (PubChem CID 70720856) has the molecular formula C9H14N2O4S and a molecular weight of 246.29 g/mol. Its IUPAC name is 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,3,4-oxathiazinane 3,3-dioxide.

Molecular Properties

Compound Name4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,3,4-oxathiazinane 3,3-dioxide
PubChem CID70720856
Molecular FormulaC9H14N2O4S
Molecular Weight246.29 g/mol
Exact Mass246.07
IUPAC Name4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,3,4-oxathiazinane 3,3-dioxide
SMILESCc1noc(C)c1CN1CCOCS1(=O)=O
InChIInChI=1S/C9H14N2O4S/c1-7-9(8(2)15-10-7)5-11-3-4-14-6-16(11,12)13/h3-6H2,1-2H3
InChIKeyAUTIQHYOTCHYKM-UHFFFAOYSA-N
XLogP0.41
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,3,4-oxathiazinane 3,3-dioxide?
The IUPAC name of 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,3,4-oxathiazinane 3,3-dioxide (CID 70720856) is 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,3,4-oxathiazinane 3,3-dioxide.
What is the SMILES notation for 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,3,4-oxathiazinane 3,3-dioxide?
The canonical SMILES for 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,3,4-oxathiazinane 3,3-dioxide is Cc1noc(C)c1CN1CCOCS1(=O)=O.
What is the InChIKey of 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,3,4-oxathiazinane 3,3-dioxide?
The InChIKey is AUTIQHYOTCHYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O4S/c1-7-9(8(2)15-10-7)5-11-3-4-14-6-16(11,12)13/h3-6H2,1-2H3.
What are the key properties of 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,3,4-oxathiazinane 3,3-dioxide?
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,3,4-oxathiazinane 3,3-dioxide has a molecular weight of 246.29 g/mol, XLogP of 0.41, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,3,4-oxathiazinane 3,3-dioxide is sourced from PubChem (CID 70720856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).