4-methyl-1,2lambda6,3-benzoxathiazine 2,2-dioxide

C8H7NO3S — CID 2737954

IUPAC4-methyl-1,2lambda6,3-benzoxathiazine 2,2-dioxide
SMILESCC1=NS(=O)(=O)Oc2ccccc21
InChIInChI=1S/C8H7NO3S/c1-6-7-4-2-3-5-8(7)12-13(10,11)9-6/h2-5H,1H3
InChIKeyVXLZNXZCPHYMBA-UHFFFAOYSA-N
MW197.22 g/mol
LogP1.13
Rot. Bonds

About 4-methyl-1,2lambda6,3-benzoxathiazine 2,2-dioxide

4-methyl-1,2lambda6,3-benzoxathiazine 2,2-dioxide (PubChem CID 2737954) has the molecular formula C8H7NO3S and a molecular weight of 197.22 g/mol. Its IUPAC name is 4-methyl-1,2lambda6,3-benzoxathiazine 2,2-dioxide.

Molecular Properties

Compound Name4-methyl-1,2lambda6,3-benzoxathiazine 2,2-dioxide
PubChem CID2737954
Molecular FormulaC8H7NO3S
Molecular Weight197.22 g/mol
Exact Mass197.01
IUPAC Name4-methyl-1,2lambda6,3-benzoxathiazine 2,2-dioxide
SMILESCC1=NS(=O)(=O)Oc2ccccc21
InChIInChI=1S/C8H7NO3S/c1-6-7-4-2-3-5-8(7)12-13(10,11)9-6/h2-5H,1H3
InChIKeyVXLZNXZCPHYMBA-UHFFFAOYSA-N
XLogP1.13
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.22
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2H-1,2lambda~6~,3-Benzoxathiazine-2,2-dione
CID 12712805
1,2,3-Benzoxathiazine, 6-methyl-, 2,2-dioxide
CID 132511405
7-Methyl-1,2lambda6,3-benzoxathiazine 2,2-dioxide
CID 155543665
1-(2-Hydroxyphenyl)ethan-1-one oxime
CID 135410018
8-Fluoro-1,2lambda6,3-benzoxathiazine 2,2-dioxide
CID 155526095
7-Fluoro-1,2lambda6,3-benzoxathiazine 2,2-dioxide
CID 155533851
5-Fluoro-1,2lambda6,3-benzoxathiazine 2,2-dioxide
CID 155540362
2-[1-(Hydroxyimino)ethyl]phenol
CID 135629233
1-(2-Hydroxyphenyl)-1-ethanone oxime
CID 102021
1,2-Benzoxathiin-4(3H)-one, oxime 2,2-dioxide
CID 73154319
8-Tert-butyl-1,2lambda6,3-benzoxathiazine 2,2-dioxide
CID 125495870
4-(Trifluoromethyl)-1,2,3-benzooxathiazine 2,2-dioxide
CID 21468630

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1,2lambda6,3-benzoxathiazine 2,2-dioxide?
The IUPAC name of 4-methyl-1,2lambda6,3-benzoxathiazine 2,2-dioxide (CID 2737954) is 4-methyl-1,2lambda6,3-benzoxathiazine 2,2-dioxide.
What is the SMILES notation for 4-methyl-1,2lambda6,3-benzoxathiazine 2,2-dioxide?
The canonical SMILES for 4-methyl-1,2lambda6,3-benzoxathiazine 2,2-dioxide is CC1=NS(=O)(=O)Oc2ccccc21.
What is the InChIKey of 4-methyl-1,2lambda6,3-benzoxathiazine 2,2-dioxide?
The InChIKey is VXLZNXZCPHYMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO3S/c1-6-7-4-2-3-5-8(7)12-13(10,11)9-6/h2-5H,1H3.
What are the key properties of 4-methyl-1,2lambda6,3-benzoxathiazine 2,2-dioxide?
4-methyl-1,2lambda6,3-benzoxathiazine 2,2-dioxide has a molecular weight of 197.22 g/mol, XLogP of 1.13, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1,2lambda6,3-benzoxathiazine 2,2-dioxide is sourced from PubChem (CID 2737954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).