2-fluoro-4-propan-2-yl-1,4-benzothiazin-3-one

C11H12FNOS — CID 11042401

IUPAC2-fluoro-4-propan-2-yl-1,4-benzothiazin-3-one
SMILESCC(C)N1C(=O)C(F)Sc2ccccc21
InChIInChI=1S/C11H12FNOS/c1-7(2)13-8-5-3-4-6-9(8)15-10(12)11(13)14/h3-7,10H,1-2H3
InChIKeyBBRIRWYEWVBIPK-UHFFFAOYSA-N
MW225.29 g/mol
LogP2.83
Rot. Bonds1

About 2-fluoro-4-propan-2-yl-1,4-benzothiazin-3-one

2-fluoro-4-propan-2-yl-1,4-benzothiazin-3-one (PubChem CID 11042401) has the molecular formula C11H12FNOS and a molecular weight of 225.29 g/mol. Its IUPAC name is 2-fluoro-4-propan-2-yl-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name2-fluoro-4-propan-2-yl-1,4-benzothiazin-3-one
PubChem CID11042401
Molecular FormulaC11H12FNOS
Molecular Weight225.29 g/mol
Exact Mass225.06
IUPAC Name2-fluoro-4-propan-2-yl-1,4-benzothiazin-3-one
SMILESCC(C)N1C(=O)C(F)Sc2ccccc21
InChIInChI=1S/C11H12FNOS/c1-7(2)13-8-5-3-4-6-9(8)15-10(12)11(13)14/h3-7,10H,1-2H3
InChIKeyBBRIRWYEWVBIPK-UHFFFAOYSA-N
XLogP2.83
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-propan-2-yl-1,4-benzothiazin-3-one?
The IUPAC name of 2-fluoro-4-propan-2-yl-1,4-benzothiazin-3-one (CID 11042401) is 2-fluoro-4-propan-2-yl-1,4-benzothiazin-3-one.
What is the SMILES notation for 2-fluoro-4-propan-2-yl-1,4-benzothiazin-3-one?
The canonical SMILES for 2-fluoro-4-propan-2-yl-1,4-benzothiazin-3-one is CC(C)N1C(=O)C(F)Sc2ccccc21.
What is the InChIKey of 2-fluoro-4-propan-2-yl-1,4-benzothiazin-3-one?
The InChIKey is BBRIRWYEWVBIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNOS/c1-7(2)13-8-5-3-4-6-9(8)15-10(12)11(13)14/h3-7,10H,1-2H3.
What are the key properties of 2-fluoro-4-propan-2-yl-1,4-benzothiazin-3-one?
2-fluoro-4-propan-2-yl-1,4-benzothiazin-3-one has a molecular weight of 225.29 g/mol, XLogP of 2.83, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-propan-2-yl-1,4-benzothiazin-3-one is sourced from PubChem (CID 11042401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).