2,2-dioxo-6-(2-phenylethyl)-4-prop-2-enyloxathiazinan-5-ol

C14H19NO4S — CID 24761798

IUPAC2,2-dioxo-6-(2-phenylethyl)-4-prop-2-enyloxathiazinan-5-ol
SMILESC=CCC1NS(=O)(=O)OC(CCc2ccccc2)C1O
InChIInChI=1S/C14H19NO4S/c1-2-6-12-14(16)13(19-20(17,18)15-12)10-9-11-7-4-3-5-8-11/h2-5,7-8,12-16H,1,6,9-10H2
InChIKeyUHABPAARXCCEST-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.16
Rot. Bonds5

About 2,2-dioxo-6-(2-phenylethyl)-4-prop-2-enyloxathiazinan-5-ol

2,2-dioxo-6-(2-phenylethyl)-4-prop-2-enyloxathiazinan-5-ol (PubChem CID 24761798) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 2,2-dioxo-6-(2-phenylethyl)-4-prop-2-enyloxathiazinan-5-ol.

Molecular Properties

Compound Name2,2-dioxo-6-(2-phenylethyl)-4-prop-2-enyloxathiazinan-5-ol
PubChem CID24761798
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name2,2-dioxo-6-(2-phenylethyl)-4-prop-2-enyloxathiazinan-5-ol
SMILESC=CCC1NS(=O)(=O)OC(CCc2ccccc2)C1O
InChIInChI=1S/C14H19NO4S/c1-2-6-12-14(16)13(19-20(17,18)15-12)10-9-11-7-4-3-5-8-11/h2-5,7-8,12-16H,1,6,9-10H2
InChIKeyUHABPAARXCCEST-UHFFFAOYSA-N
XLogP1.16
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,4R,6R)-2-(2-phenylethyl)-6-prop-2-enyloxan-4-ol
CID 102185556
2-methyl-6-(2-phenylethyl)oxane-3,4,5-triol
CID 90704833
(4R,6R)-5-hydroxy-4,6-bis(2-phenylethyl)-1,3-diazinan-2-one
CID 101209097
[(2R,4R,5R)-4-methyl-3-(2-phenylethyl)-5-prop-2-enyloxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 134164473
(3S,4S)-4-(2-phenylethyl)-3-phenylmethoxyoxetan-2-one
CID 15395993
1-[3-(2-phenylethyl)oxiran-2-yl]ethanone
CID 12794803
(2S,4R,5S)-5-(hydroxymethyl)-4-(2-phenylethyl)oxolane-2,3-diol
CID 174151377
phenyl-[3-(2-phenylethyl)oxiran-2-yl]methanone
CID 11021385
(4S,5S)-3-methylidene-4,5-bis(2-phenylethyl)oxolan-2-one
CID 101412430
(2S,3S,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-prop-2-enyloxan-3-ol
CID 102372231
ethyl (2R,3R)-3-(2-phenylethyl)oxirane-2-carboxylate
CID 138975697
(2S,3S)-2,3-bis(prop-2-enyl)-1,2,3,4-tetrahydroquinoxaline
CID 743025

Frequently Asked Questions

What is the IUPAC name of 2,2-dioxo-6-(2-phenylethyl)-4-prop-2-enyloxathiazinan-5-ol?
The IUPAC name of 2,2-dioxo-6-(2-phenylethyl)-4-prop-2-enyloxathiazinan-5-ol (CID 24761798) is 2,2-dioxo-6-(2-phenylethyl)-4-prop-2-enyloxathiazinan-5-ol.
What is the SMILES notation for 2,2-dioxo-6-(2-phenylethyl)-4-prop-2-enyloxathiazinan-5-ol?
The canonical SMILES for 2,2-dioxo-6-(2-phenylethyl)-4-prop-2-enyloxathiazinan-5-ol is C=CCC1NS(=O)(=O)OC(CCc2ccccc2)C1O.
What is the InChIKey of 2,2-dioxo-6-(2-phenylethyl)-4-prop-2-enyloxathiazinan-5-ol?
The InChIKey is UHABPAARXCCEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-2-6-12-14(16)13(19-20(17,18)15-12)10-9-11-7-4-3-5-8-11/h2-5,7-8,12-16H,1,6,9-10H2.
What are the key properties of 2,2-dioxo-6-(2-phenylethyl)-4-prop-2-enyloxathiazinan-5-ol?
2,2-dioxo-6-(2-phenylethyl)-4-prop-2-enyloxathiazinan-5-ol has a molecular weight of 297.38 g/mol, XLogP of 1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dioxo-6-(2-phenylethyl)-4-prop-2-enyloxathiazinan-5-ol is sourced from PubChem (CID 24761798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).