8a-chloro-7-fluoro-4,4a-dihydro-1,4-benzothiazin-3-one

C8H7ClFNOS — CID 71594879

IUPAC8a-chloro-7-fluoro-4,4a-dihydro-1,4-benzothiazin-3-one
SMILESO=C1CSC2(Cl)C=C(F)C=CC2N1
InChIInChI=1S/C8H7ClFNOS/c9-8-3-5(10)1-2-6(8)11-7(12)4-13-8/h1-3,6H,4H2,(H,11,12)
InChIKeyWTDDCTGHLOUHOZ-UHFFFAOYSA-N
MW219.67 g/mol
LogP1.58
Rot. Bonds

About 8a-chloro-7-fluoro-4,4a-dihydro-1,4-benzothiazin-3-one

8a-chloro-7-fluoro-4,4a-dihydro-1,4-benzothiazin-3-one (PubChem CID 71594879) has the molecular formula C8H7ClFNOS and a molecular weight of 219.67 g/mol. Its IUPAC name is 8a-chloro-7-fluoro-4,4a-dihydro-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name8a-chloro-7-fluoro-4,4a-dihydro-1,4-benzothiazin-3-one
PubChem CID71594879
Molecular FormulaC8H7ClFNOS
Molecular Weight219.67 g/mol
Exact Mass218.99
IUPAC Name8a-chloro-7-fluoro-4,4a-dihydro-1,4-benzothiazin-3-one
SMILESO=C1CSC2(Cl)C=C(F)C=CC2N1
InChIInChI=1S/C8H7ClFNOS/c9-8-3-5(10)1-2-6(8)11-7(12)4-13-8/h1-3,6H,4H2,(H,11,12)
InChIKeyWTDDCTGHLOUHOZ-UHFFFAOYSA-N
XLogP1.58
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.67
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8a-chloro-7-fluoro-4,4a-dihydro-1,4-benzothiazin-3-one?
The IUPAC name of 8a-chloro-7-fluoro-4,4a-dihydro-1,4-benzothiazin-3-one (CID 71594879) is 8a-chloro-7-fluoro-4,4a-dihydro-1,4-benzothiazin-3-one.
What is the SMILES notation for 8a-chloro-7-fluoro-4,4a-dihydro-1,4-benzothiazin-3-one?
The canonical SMILES for 8a-chloro-7-fluoro-4,4a-dihydro-1,4-benzothiazin-3-one is O=C1CSC2(Cl)C=C(F)C=CC2N1.
What is the InChIKey of 8a-chloro-7-fluoro-4,4a-dihydro-1,4-benzothiazin-3-one?
The InChIKey is WTDDCTGHLOUHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClFNOS/c9-8-3-5(10)1-2-6(8)11-7(12)4-13-8/h1-3,6H,4H2,(H,11,12).
What are the key properties of 8a-chloro-7-fluoro-4,4a-dihydro-1,4-benzothiazin-3-one?
8a-chloro-7-fluoro-4,4a-dihydro-1,4-benzothiazin-3-one has a molecular weight of 219.67 g/mol, XLogP of 1.58, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8a-chloro-7-fluoro-4,4a-dihydro-1,4-benzothiazin-3-one is sourced from PubChem (CID 71594879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).