4-hexylidene-2,2-dioxooxathiazepan-5-ol

C10H19NO4S — CID 123145858

IUPAC4-hexylidene-2,2-dioxooxathiazepan-5-ol
SMILESCCCCCC=C1NS(=O)(=O)OCCC1O
InChIInChI=1S/C10H19NO4S/c1-2-3-4-5-6-9-10(12)7-8-15-16(13,14)11-9/h6,10-12H,2-5,7-8H2,1H3
InChIKeyMLNFJSVJHJJDFU-UHFFFAOYSA-N
MW249.33 g/mol
LogP1.07
Rot. Bonds4

About 4-hexylidene-2,2-dioxooxathiazepan-5-ol

4-hexylidene-2,2-dioxooxathiazepan-5-ol (PubChem CID 123145858) has the molecular formula C10H19NO4S and a molecular weight of 249.33 g/mol. Its IUPAC name is 4-hexylidene-2,2-dioxooxathiazepan-5-ol.

Molecular Properties

Compound Name4-hexylidene-2,2-dioxooxathiazepan-5-ol
PubChem CID123145858
Molecular FormulaC10H19NO4S
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC Name4-hexylidene-2,2-dioxooxathiazepan-5-ol
SMILESCCCCCC=C1NS(=O)(=O)OCCC1O
InChIInChI=1S/C10H19NO4S/c1-2-3-4-5-6-9-10(12)7-8-15-16(13,14)11-9/h6,10-12H,2-5,7-8H2,1H3
InChIKeyMLNFJSVJHJJDFU-UHFFFAOYSA-N
XLogP1.07
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-hexylidene-2,2-dioxooxathiazepan-5-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,2Z)-2-octylidenecyclopentan-1-ol
CID 177383761
[(4E,5S)-4-hexylidene-2-oxo-1,3-oxazepan-5-yl] acetate
CID 118943913
3-[(E)-oct-2-enyl]oxolan-2-ol
CID 135071288
3-dodecylidene-4-hydroxy-5-methyloxolan-2-one
CID 78381803
(6S,7E)-7-hexylidene-3-oxa-1-azabicyclo[4.1.0]heptan-2-one
CID 102448109
4-hydroxy-5-methylidene-3-tridecylideneoxolan-2-one
CID 85079263
(4S)-4-hydroxy-3-icosylidene-5-methylideneoxolan-2-one
CID 162973629
3-hexadecylidenecyclohexan-1-ol
CID 91228547
(3E,4S)-3-[(E)-hexadec-7-enylidene]-4-hydroxy-5-methylideneoxolan-2-one
CID 163018544
(3Z)-3-[(E)-hexadec-7-enylidene]-4-hydroxy-5-methylideneoxolan-2-one
CID 167996124
(3Z)-3-decylideneoxolan-2-one
CID 13315995
[(4S,5R)-4-[(1S)-1-bromohexyl]-2,2-dioxo-4-(2-oxoethenyl)oxathiazepan-5-yl] acetate
CID 123868795

Frequently Asked Questions

What is the IUPAC name of 4-hexylidene-2,2-dioxooxathiazepan-5-ol?
The IUPAC name of 4-hexylidene-2,2-dioxooxathiazepan-5-ol (CID 123145858) is 4-hexylidene-2,2-dioxooxathiazepan-5-ol.
What is the SMILES notation for 4-hexylidene-2,2-dioxooxathiazepan-5-ol?
The canonical SMILES for 4-hexylidene-2,2-dioxooxathiazepan-5-ol is CCCCCC=C1NS(=O)(=O)OCCC1O.
What is the InChIKey of 4-hexylidene-2,2-dioxooxathiazepan-5-ol?
The InChIKey is MLNFJSVJHJJDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4S/c1-2-3-4-5-6-9-10(12)7-8-15-16(13,14)11-9/h6,10-12H,2-5,7-8H2,1H3.
What are the key properties of 4-hexylidene-2,2-dioxooxathiazepan-5-ol?
4-hexylidene-2,2-dioxooxathiazepan-5-ol has a molecular weight of 249.33 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexylidene-2,2-dioxooxathiazepan-5-ol is sourced from PubChem (CID 123145858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).