6-fluoro-1-phenyl-3-prop-2-enyl-4,2,1-benzoxathiazine

C16H14FNOS — CID 90762565

IUPAC6-fluoro-1-phenyl-3-prop-2-enyl-4,2,1-benzoxathiazine
SMILESC=CCC1Oc2cc(F)ccc2N(c2ccccc2)S1
InChIInChI=1S/C16H14FNOS/c1-2-6-16-19-15-11-12(17)9-10-14(15)18(20-16)13-7-4-3-5-8-13/h2-5,7-11,16H,1,6H2
InChIKeyVAYPRXXVTRGJOT-UHFFFAOYSA-N
MW287.36 g/mol
LogP4.91
Rot. Bonds3

About 6-fluoro-1-phenyl-3-prop-2-enyl-4,2,1-benzoxathiazine

6-fluoro-1-phenyl-3-prop-2-enyl-4,2,1-benzoxathiazine (PubChem CID 90762565) has the molecular formula C16H14FNOS and a molecular weight of 287.36 g/mol. Its IUPAC name is 6-fluoro-1-phenyl-3-prop-2-enyl-4,2,1-benzoxathiazine.

Molecular Properties

Compound Name6-fluoro-1-phenyl-3-prop-2-enyl-4,2,1-benzoxathiazine
PubChem CID90762565
Molecular FormulaC16H14FNOS
Molecular Weight287.36 g/mol
Exact Mass287.08
IUPAC Name6-fluoro-1-phenyl-3-prop-2-enyl-4,2,1-benzoxathiazine
SMILESC=CCC1Oc2cc(F)ccc2N(c2ccccc2)S1
InChIInChI=1S/C16H14FNOS/c1-2-6-16-19-15-11-12(17)9-10-14(15)18(20-16)13-7-4-3-5-8-13/h2-5,7-11,16H,1,6H2
InChIKeyVAYPRXXVTRGJOT-UHFFFAOYSA-N
XLogP4.91
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-phenyl-3-prop-2-enyl-3,4-dihydro-2,1-benzothiazine
CID 91057103
3-[2-(3,5-dimethylpiperazin-1-yl)ethyl]-1-phenyl-4,2,1-benzoxathiazine
CID 90740631
2-[(3S)-6-fluoro-2,2-dioxo-1-phenyl-4,2λ6,1-benzoxathiazin-3-yl]-N-methylethanamine;hydrochloride
CID 69271692
8-[(7-fluoro-4-phenyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 19748858
3-fluoro-6-prop-2-enyl-5,6-dihydrobenzo[b][1]benzothiepin-5-ol
CID 69322834
(2R,9R)-6-fluoro-9-prop-2-enyltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ol
CID 91580718
(4S)-7-fluoro-2-phenyl-3,4-dihydro-2H-chromen-4-ol
CID 104951796
(4S)-7-fluoro-2-(2-phenylpropyl)-3,4-dihydro-2H-chromen-4-ol
CID 104951956
4-(3-fluorophenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine
CID 117007423
N-benzyl-2-[(3S)-7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide
CID 95055943
N-benzyl-2-[(3R)-7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide
CID 95055944
N-benzyl-2-(7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)acetamide
CID 53034102

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1-phenyl-3-prop-2-enyl-4,2,1-benzoxathiazine?
The IUPAC name of 6-fluoro-1-phenyl-3-prop-2-enyl-4,2,1-benzoxathiazine (CID 90762565) is 6-fluoro-1-phenyl-3-prop-2-enyl-4,2,1-benzoxathiazine.
What is the SMILES notation for 6-fluoro-1-phenyl-3-prop-2-enyl-4,2,1-benzoxathiazine?
The canonical SMILES for 6-fluoro-1-phenyl-3-prop-2-enyl-4,2,1-benzoxathiazine is C=CCC1Oc2cc(F)ccc2N(c2ccccc2)S1.
What is the InChIKey of 6-fluoro-1-phenyl-3-prop-2-enyl-4,2,1-benzoxathiazine?
The InChIKey is VAYPRXXVTRGJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNOS/c1-2-6-16-19-15-11-12(17)9-10-14(15)18(20-16)13-7-4-3-5-8-13/h2-5,7-11,16H,1,6H2.
What are the key properties of 6-fluoro-1-phenyl-3-prop-2-enyl-4,2,1-benzoxathiazine?
6-fluoro-1-phenyl-3-prop-2-enyl-4,2,1-benzoxathiazine has a molecular weight of 287.36 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1-phenyl-3-prop-2-enyl-4,2,1-benzoxathiazine is sourced from PubChem (CID 90762565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).