(1R)-1-[(4R)-2,2-dioxo-3,4-dihydro-1,2λ6,3-benzoxathiazin-4-yl]but-3-en-1-ol

C11H13NO4S — CID 134968902

IUPAC(1R)-1-[(4R)-2,2-dioxo-3,4-dihydro-1,2λ6,3-benzoxathiazin-4-yl]but-3-en-1-ol
SMILESC=CC[C@@H](O)[C@@H]1NS(=O)(=O)Oc2ccccc21
InChIInChI=1S/C11H13NO4S/c1-2-5-9(13)11-8-6-3-4-7-10(8)16-17(14,15)12-11/h2-4,6-7,9,11-13H,1,5H2/t9-,11-/m1/s1
InChIKeyLINDFKUHFGVCHT-MWLCHTKSSA-N
MW255.29 g/mol
LogP0.89
Rot. Bonds3

About (1R)-1-[(4R)-2,2-dioxo-3,4-dihydro-1,2λ6,3-benzoxathiazin-4-yl]but-3-en-1-ol

(1R)-1-[(4R)-2,2-dioxo-3,4-dihydro-1,2λ6,3-benzoxathiazin-4-yl]but-3-en-1-ol (PubChem CID 134968902) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is (1R)-1-[(4R)-2,2-dioxo-3,4-dihydro-1,2λ6,3-benzoxathiazin-4-yl]but-3-en-1-ol.

Molecular Properties

Compound Name(1R)-1-[(4R)-2,2-dioxo-3,4-dihydro-1,2λ6,3-benzoxathiazin-4-yl]but-3-en-1-ol
PubChem CID134968902
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Name(1R)-1-[(4R)-2,2-dioxo-3,4-dihydro-1,2λ6,3-benzoxathiazin-4-yl]but-3-en-1-ol
SMILESC=CC[C@@H](O)[C@@H]1NS(=O)(=O)Oc2ccccc21
InChIInChI=1S/C11H13NO4S/c1-2-5-9(13)11-8-6-3-4-7-10(8)16-17(14,15)12-11/h2-4,6-7,9,11-13H,1,5H2/t9-,11-/m1/s1
InChIKeyLINDFKUHFGVCHT-MWLCHTKSSA-N
XLogP0.89
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R)-1-[(4R)-2,2-dioxo-3,4-dihydro-1,2λ6,3-benzoxathiazin-4-yl]but-3-en-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R)-1-[(4R)-2,2-dioxo-3,4-dihydro-1,2λ6,3-benzoxathiazin-4-yl]ethanol
CID 134968861
1-(2,3-dihydro-1,4-benzodioxin-3-yl)but-3-en-1-ol
CID 65350923
(8S,13aS)-8-ethenyl-13,13a-dihydro-8H-quinazolino[3,2-c][1,2,3]benzoxathiazine 6,6-dioxide
CID 146162058
4-(4-fluorophenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide
CID 171776374
(4R)-4-(4-methylphenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide
CID 102102384
(4S)-6-bromo-4-[(3R,4E)-2-methyl-5,7-diphenylhepta-1,4-dien-3-yl]-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide
CID 134961577
[2-[[(4R)-2,2-dioxo-3,4-dihydro-1,2λ6,3-benzoxathiazin-4-yl]methyl]phenyl]-phenylmethanone
CID 132539540
2-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)pent-4-enal
CID 54347581
(2R)-1-phenylpent-4-en-2-ol
CID 11309688
(1R)-1-[(4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]but-3-en-1-ol
CID 10922889
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)pent-4-en-2-ol
CID 116659873
(1R)-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]but-3-en-1-ol
CID 10703988

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(4R)-2,2-dioxo-3,4-dihydro-1,2λ6,3-benzoxathiazin-4-yl]but-3-en-1-ol?
The IUPAC name of (1R)-1-[(4R)-2,2-dioxo-3,4-dihydro-1,2λ6,3-benzoxathiazin-4-yl]but-3-en-1-ol (CID 134968902) is (1R)-1-[(4R)-2,2-dioxo-3,4-dihydro-1,2λ6,3-benzoxathiazin-4-yl]but-3-en-1-ol.
What is the SMILES notation for (1R)-1-[(4R)-2,2-dioxo-3,4-dihydro-1,2λ6,3-benzoxathiazin-4-yl]but-3-en-1-ol?
The canonical SMILES for (1R)-1-[(4R)-2,2-dioxo-3,4-dihydro-1,2λ6,3-benzoxathiazin-4-yl]but-3-en-1-ol is C=CC[C@@H](O)[C@@H]1NS(=O)(=O)Oc2ccccc21.
What is the InChIKey of (1R)-1-[(4R)-2,2-dioxo-3,4-dihydro-1,2λ6,3-benzoxathiazin-4-yl]but-3-en-1-ol?
The InChIKey is LINDFKUHFGVCHT-MWLCHTKSSA-N. The full InChI is InChI=1S/C11H13NO4S/c1-2-5-9(13)11-8-6-3-4-7-10(8)16-17(14,15)12-11/h2-4,6-7,9,11-13H,1,5H2/t9-,11-/m1/s1.
What are the key properties of (1R)-1-[(4R)-2,2-dioxo-3,4-dihydro-1,2λ6,3-benzoxathiazin-4-yl]but-3-en-1-ol?
(1R)-1-[(4R)-2,2-dioxo-3,4-dihydro-1,2λ6,3-benzoxathiazin-4-yl]but-3-en-1-ol has a molecular weight of 255.29 g/mol, XLogP of 0.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(4R)-2,2-dioxo-3,4-dihydro-1,2λ6,3-benzoxathiazin-4-yl]but-3-en-1-ol is sourced from PubChem (CID 134968902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).