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

C11H11F2NOS — CID 116841301

IUPAC6-(1,1-difluoropropyl)-4H-1,4-benzothiazin-3-one
SMILESCCC(F)(F)c1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C11H11F2NOS/c1-2-11(12,13)7-3-4-9-8(5-7)14-10(15)6-16-9/h3-5H,2,6H2,1H3,(H,14,15)
InChIKeyUZQDLHOFURFYSY-UHFFFAOYSA-N
MW243.28 g/mol
LogP3.23
Rot. Bonds2

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

6-(1,1-difluoropropyl)-4H-1,4-benzothiazin-3-one (PubChem CID 116841301) has the molecular formula C11H11F2NOS and a molecular weight of 243.28 g/mol. Its IUPAC name is 6-(1,1-difluoropropyl)-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-(1,1-difluoropropyl)-4H-1,4-benzothiazin-3-one
PubChem CID116841301
Molecular FormulaC11H11F2NOS
Molecular Weight243.28 g/mol
Exact Mass243.05
IUPAC Name6-(1,1-difluoropropyl)-4H-1,4-benzothiazin-3-one
SMILESCCC(F)(F)c1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C11H11F2NOS/c1-2-11(12,13)7-3-4-9-8(5-7)14-10(15)6-16-9/h3-5H,2,6H2,1H3,(H,14,15)
InChIKeyUZQDLHOFURFYSY-UHFFFAOYSA-N
XLogP3.23
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-(1,1-difluoroethyl)-4H-1,4-benzothiazin-3-one
CID 116841577
6-(1,2-diaminopropan-2-yl)-4H-1,4-benzothiazin-3-one
CID 116855616
6-[2-(methylamino)propan-2-yl]-4H-1,4-benzothiazin-3-one
CID 82476500
6-(2,2,2-trifluoroethyl)-4H-1,4-benzothiazin-3-one
CID 116932177
6-(1,1-difluoropropyl)-3,4-dihydro-1H-quinolin-2-one
CID 116841256
6-(ethylamino)-4H-1,4-benzothiazin-3-one
CID 43229079
7-(1-amino-2-methylpropan-2-yl)-4H-1,4-benzothiazin-3-one
CID 116994315
6-(1-aminopropyl)-4H-1,4-benzothiazin-3-one
CID 82494495
6-iodo-4H-1,4-benzothiazin-3-one
CID 90281504
6-(octylamino)-4H-1,4-benzothiazin-3-one
CID 43723115
6-(hexylamino)-4H-1,4-benzothiazin-3-one
CID 43229078
7-tert-butyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 176725947

Frequently Asked Questions

What is the IUPAC name of 6-(1,1-difluoropropyl)-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-(1,1-difluoropropyl)-4H-1,4-benzothiazin-3-one (CID 116841301) is 6-(1,1-difluoropropyl)-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-(1,1-difluoropropyl)-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-(1,1-difluoropropyl)-4H-1,4-benzothiazin-3-one is CCC(F)(F)c1ccc2c(c1)NC(=O)CS2.
What is the InChIKey of 6-(1,1-difluoropropyl)-4H-1,4-benzothiazin-3-one?
The InChIKey is UZQDLHOFURFYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NOS/c1-2-11(12,13)7-3-4-9-8(5-7)14-10(15)6-16-9/h3-5H,2,6H2,1H3,(H,14,15).
What are the key properties of 6-(1,1-difluoropropyl)-4H-1,4-benzothiazin-3-one?
6-(1,1-difluoropropyl)-4H-1,4-benzothiazin-3-one has a molecular weight of 243.28 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1-difluoropropyl)-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 116841301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).