6-methyl-1H-4,2,1-benzoxathiazine

C8H9NOS — CID 91370754

IUPAC6-methyl-1H-4,2,1-benzoxathiazine
SMILESCc1ccc2c(c1)OCSN2
InChIInChI=1S/C8H9NOS/c1-6-2-3-7-8(4-6)10-5-11-9-7/h2-4,9H,5H2,1H3
InChIKeyBWUOBKVJTIIKSP-UHFFFAOYSA-N
MW167.23 g/mol
LogP2.41
Rot. Bonds

About 6-methyl-1H-4,2,1-benzoxathiazine

6-methyl-1H-4,2,1-benzoxathiazine (PubChem CID 91370754) has the molecular formula C8H9NOS and a molecular weight of 167.23 g/mol. Its IUPAC name is 6-methyl-1H-4,2,1-benzoxathiazine.

Molecular Properties

Compound Name6-methyl-1H-4,2,1-benzoxathiazine
PubChem CID91370754
Molecular FormulaC8H9NOS
Molecular Weight167.23 g/mol
Exact Mass167.04
IUPAC Name6-methyl-1H-4,2,1-benzoxathiazine
SMILESCc1ccc2c(c1)OCSN2
InChIInChI=1S/C8H9NOS/c1-6-2-3-7-8(4-6)10-5-11-9-7/h2-4,9H,5H2,1H3
InChIKeyBWUOBKVJTIIKSP-UHFFFAOYSA-N
XLogP2.41
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.23
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,3,7-trimethyl-2,4-dihydro-1,4-benzoxazine
CID 84618421
ethane;7-methyl-4H-1,4-benzoxazin-3-one
CID 143712087
3,7-dimethyl-2,4-dihydro-1,4-benzoxazine-3-carboxylic acid
CID 117110738
5-methyl-1,3-benzodioxole
CID 142082223
3-(7-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl)propan-1-ol
CID 84620908
methane;5-methyl-1,3-benzodioxole;1,4-xylene
CID 160857167
ethane;2,2,7-trimethyl-4H-1,4-benzoxazin-3-one
CID 143767422
fluoromethane;6-methyl-4H-1,4-benzoxazin-3-one
CID 143760014
1,3-benzodioxole;5-methyl-1,3-benzodioxole
CID 19894451
14,30-dimethyl-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaene
CID 90365748
ethyl 2-[(3S)-7-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetate
CID 92715845
3-methyl-7,8,9,10,11,12,13,14,15,16-decahydro-6H-cyclododeca[b][1,4]benzoxazine
CID 15438270

Frequently Asked Questions

What is the IUPAC name of 6-methyl-1H-4,2,1-benzoxathiazine?
The IUPAC name of 6-methyl-1H-4,2,1-benzoxathiazine (CID 91370754) is 6-methyl-1H-4,2,1-benzoxathiazine.
What is the SMILES notation for 6-methyl-1H-4,2,1-benzoxathiazine?
The canonical SMILES for 6-methyl-1H-4,2,1-benzoxathiazine is Cc1ccc2c(c1)OCSN2.
What is the InChIKey of 6-methyl-1H-4,2,1-benzoxathiazine?
The InChIKey is BWUOBKVJTIIKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NOS/c1-6-2-3-7-8(4-6)10-5-11-9-7/h2-4,9H,5H2,1H3.
What are the key properties of 6-methyl-1H-4,2,1-benzoxathiazine?
6-methyl-1H-4,2,1-benzoxathiazine has a molecular weight of 167.23 g/mol, XLogP of 2.41, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1H-4,2,1-benzoxathiazine is sourced from PubChem (CID 91370754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).