4-methyl-3H-2,1-benzothiazine

C9H9NS — CID 129197539

IUPAC4-methyl-3H-2,1-benzothiazine
SMILESCC1=c2ccccc2=NSC1
InChIInChI=1S/C9H9NS/c1-7-6-11-10-9-5-3-2-4-8(7)9/h2-5H,6H2,1H3
InChIKeyMXSRMCYTOXFCSJ-UHFFFAOYSA-N
MW163.25 g/mol
LogP1.14
Rot. Bonds

About 4-methyl-3H-2,1-benzothiazine

4-methyl-3H-2,1-benzothiazine (PubChem CID 129197539) has the molecular formula C9H9NS and a molecular weight of 163.25 g/mol. Its IUPAC name is 4-methyl-3H-2,1-benzothiazine.

Molecular Properties

Compound Name4-methyl-3H-2,1-benzothiazine
PubChem CID129197539
Molecular FormulaC9H9NS
Molecular Weight163.25 g/mol
Exact Mass163.05
IUPAC Name4-methyl-3H-2,1-benzothiazine
SMILESCC1=c2ccccc2=NSC1
InChIInChI=1S/C9H9NS/c1-7-6-11-10-9-5-3-2-4-8(7)9/h2-5H,6H2,1H3
InChIKeyMXSRMCYTOXFCSJ-UHFFFAOYSA-N
XLogP1.14
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.25
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3H-2,1-benzothiazine?
The IUPAC name of 4-methyl-3H-2,1-benzothiazine (CID 129197539) is 4-methyl-3H-2,1-benzothiazine.
What is the SMILES notation for 4-methyl-3H-2,1-benzothiazine?
The canonical SMILES for 4-methyl-3H-2,1-benzothiazine is CC1=c2ccccc2=NSC1.
What is the InChIKey of 4-methyl-3H-2,1-benzothiazine?
The InChIKey is MXSRMCYTOXFCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NS/c1-7-6-11-10-9-5-3-2-4-8(7)9/h2-5H,6H2,1H3.
What are the key properties of 4-methyl-3H-2,1-benzothiazine?
4-methyl-3H-2,1-benzothiazine has a molecular weight of 163.25 g/mol, XLogP of 1.14, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3H-2,1-benzothiazine is sourced from PubChem (CID 129197539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).