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

C9H9NS — CID 5200521

IUPAC3-methyl-2H-1,4-benzothiazine
SMILESCC1=Nc2ccccc2SC1
InChIInChI=1S/C9H9NS/c1-7-6-11-9-5-3-2-4-8(9)10-7/h2-5H,6H2,1H3
InChIKeyPYLDSNOIJTYMGD-UHFFFAOYSA-N
MW163.24 g/mol
LogP2.88
Rot. Bonds

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

3-methyl-2H-1,4-benzothiazine (PubChem CID 5200521) has the molecular formula C9H9NS and a molecular weight of 163.24 g/mol. Its IUPAC name is 3-methyl-2H-1,4-benzothiazine.

Molecular Properties

Compound Name3-methyl-2H-1,4-benzothiazine
PubChem CID5200521
Molecular FormulaC9H9NS
Molecular Weight163.24 g/mol
Exact Mass163.05
IUPAC Name3-methyl-2H-1,4-benzothiazine
SMILESCC1=Nc2ccccc2SC1
InChIInChI=1S/C9H9NS/c1-7-6-11-9-5-3-2-4-8(9)10-7/h2-5H,6H2,1H3
InChIKeyPYLDSNOIJTYMGD-UHFFFAOYSA-N
XLogP2.88
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.24
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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2-(Ethylthio)aniline
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2H-1,4-benzothiazin-3-amine
CID 820028
azure C cation
CID 135544496
C13H12ClN3S
CID 14274776
2H-1,4-Benzothiazine, 3-phenyl-
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CID 142840
1,5-Benzothiazepine
CID 20307232
N-Methyl-N-(2-methylsulfanylphenyl)diazenyl-methanamine
CID 299785
N'-(2H-1,4-benzothiazin-3-yl)-N,N-diethylacetamidine
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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2H-1,4-benzothiazine?
The IUPAC name of 3-methyl-2H-1,4-benzothiazine (CID 5200521) is 3-methyl-2H-1,4-benzothiazine.
What is the SMILES notation for 3-methyl-2H-1,4-benzothiazine?
The canonical SMILES for 3-methyl-2H-1,4-benzothiazine is CC1=Nc2ccccc2SC1.
What is the InChIKey of 3-methyl-2H-1,4-benzothiazine?
The InChIKey is PYLDSNOIJTYMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NS/c1-7-6-11-9-5-3-2-4-8(9)10-7/h2-5H,6H2,1H3.
What are the key properties of 3-methyl-2H-1,4-benzothiazine?
3-methyl-2H-1,4-benzothiazine has a molecular weight of 163.24 g/mol, XLogP of 2.88, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2H-1,4-benzothiazine is sourced from PubChem (CID 5200521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).