6-(1,1-difluoroethyl)-4H-1,4-benzothiazin-3-one

C10H9F2NOS — CID 116841577

IUPAC6-(1,1-difluoroethyl)-4H-1,4-benzothiazin-3-one
SMILESCC(F)(F)c1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C10H9F2NOS/c1-10(11,12)6-2-3-8-7(4-6)13-9(14)5-15-8/h2-4H,5H2,1H3,(H,13,14)
InChIKeyCKGWUCNZCGKZJS-UHFFFAOYSA-N
MW229.25 g/mol
LogP2.84
Rot. Bonds1

About 6-(1,1-difluoroethyl)-4H-1,4-benzothiazin-3-one

6-(1,1-difluoroethyl)-4H-1,4-benzothiazin-3-one (PubChem CID 116841577) has the molecular formula C10H9F2NOS and a molecular weight of 229.25 g/mol. Its IUPAC name is 6-(1,1-difluoroethyl)-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-(1,1-difluoroethyl)-4H-1,4-benzothiazin-3-one
PubChem CID116841577
Molecular FormulaC10H9F2NOS
Molecular Weight229.25 g/mol
Exact Mass229.04
IUPAC Name6-(1,1-difluoroethyl)-4H-1,4-benzothiazin-3-one
SMILESCC(F)(F)c1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C10H9F2NOS/c1-10(11,12)6-2-3-8-7(4-6)13-9(14)5-15-8/h2-4H,5H2,1H3,(H,13,14)
InChIKeyCKGWUCNZCGKZJS-UHFFFAOYSA-N
XLogP2.84
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.25
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-(1,1-difluoropropyl)-4H-1,4-benzothiazin-3-one
CID 116841301
6-[2-(methylamino)propan-2-yl]-4H-1,4-benzothiazin-3-one
CID 82476500
6-(1,2-diaminopropan-2-yl)-4H-1,4-benzothiazin-3-one
CID 116855616
6-(2,2,2-trifluoroethyl)-4H-1,4-benzothiazin-3-one
CID 116932177
7-tert-butyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 176725947
7-(1-amino-2-methylpropan-2-yl)-4H-1,4-benzothiazin-3-one
CID 116994315
6-iodo-4H-1,4-benzothiazin-3-one
CID 90281504
6-(ethylamino)-4H-1,4-benzothiazin-3-one
CID 43229079
6-(octylamino)-4H-1,4-benzothiazin-3-one
CID 43723115
6-(hexylamino)-4H-1,4-benzothiazin-3-one
CID 43229078
6-(1,1-difluoroethyl)-4H-1,4-benzoxazin-3-one
CID 84679492
6-[(3-hydroxy-2,2-dimethylpropyl)amino]-4H-1,4-benzothiazin-3-one
CID 81411832

Frequently Asked Questions

What is the IUPAC name of 6-(1,1-difluoroethyl)-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-(1,1-difluoroethyl)-4H-1,4-benzothiazin-3-one (CID 116841577) is 6-(1,1-difluoroethyl)-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-(1,1-difluoroethyl)-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-(1,1-difluoroethyl)-4H-1,4-benzothiazin-3-one is CC(F)(F)c1ccc2c(c1)NC(=O)CS2.
What is the InChIKey of 6-(1,1-difluoroethyl)-4H-1,4-benzothiazin-3-one?
The InChIKey is CKGWUCNZCGKZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2NOS/c1-10(11,12)6-2-3-8-7(4-6)13-9(14)5-15-8/h2-4H,5H2,1H3,(H,13,14).
What are the key properties of 6-(1,1-difluoroethyl)-4H-1,4-benzothiazin-3-one?
6-(1,1-difluoroethyl)-4H-1,4-benzothiazin-3-one has a molecular weight of 229.25 g/mol, XLogP of 2.84, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1-difluoroethyl)-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 116841577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).