8-bromo-3-methyl-3,4-dihydro-1,4-benzothiazin-2-one

C9H8BrNOS — CID 115094992

IUPAC8-bromo-3-methyl-3,4-dihydro-1,4-benzothiazin-2-one
SMILESCC1Nc2cccc(Br)c2SC1=O
InChIInChI=1S/C9H8BrNOS/c1-5-9(12)13-8-6(10)3-2-4-7(8)11-5/h2-5,11H,1H3
InChIKeyFWAAYEBAKQXPPV-UHFFFAOYSA-N
MW258.14 g/mol
LogP2.88
Rot. Bonds

About 8-bromo-3-methyl-3,4-dihydro-1,4-benzothiazin-2-one

8-bromo-3-methyl-3,4-dihydro-1,4-benzothiazin-2-one (PubChem CID 115094992) has the molecular formula C9H8BrNOS and a molecular weight of 258.14 g/mol. Its IUPAC name is 8-bromo-3-methyl-3,4-dihydro-1,4-benzothiazin-2-one.

Molecular Properties

Compound Name8-bromo-3-methyl-3,4-dihydro-1,4-benzothiazin-2-one
PubChem CID115094992
Molecular FormulaC9H8BrNOS
Molecular Weight258.14 g/mol
Exact Mass256.95
IUPAC Name8-bromo-3-methyl-3,4-dihydro-1,4-benzothiazin-2-one
SMILESCC1Nc2cccc(Br)c2SC1=O
InChIInChI=1S/C9H8BrNOS/c1-5-9(12)13-8-6(10)3-2-4-7(8)11-5/h2-5,11H,1H3
InChIKeyFWAAYEBAKQXPPV-UHFFFAOYSA-N
XLogP2.88
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.14
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-3-methyl-3,4-dihydro-1,4-benzothiazin-2-one?
The IUPAC name of 8-bromo-3-methyl-3,4-dihydro-1,4-benzothiazin-2-one (CID 115094992) is 8-bromo-3-methyl-3,4-dihydro-1,4-benzothiazin-2-one.
What is the SMILES notation for 8-bromo-3-methyl-3,4-dihydro-1,4-benzothiazin-2-one?
The canonical SMILES for 8-bromo-3-methyl-3,4-dihydro-1,4-benzothiazin-2-one is CC1Nc2cccc(Br)c2SC1=O.
What is the InChIKey of 8-bromo-3-methyl-3,4-dihydro-1,4-benzothiazin-2-one?
The InChIKey is FWAAYEBAKQXPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNOS/c1-5-9(12)13-8-6(10)3-2-4-7(8)11-5/h2-5,11H,1H3.
What are the key properties of 8-bromo-3-methyl-3,4-dihydro-1,4-benzothiazin-2-one?
8-bromo-3-methyl-3,4-dihydro-1,4-benzothiazin-2-one has a molecular weight of 258.14 g/mol, XLogP of 2.88, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3-methyl-3,4-dihydro-1,4-benzothiazin-2-one is sourced from PubChem (CID 115094992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).