3-hexyloxathiirane 2,2-dioxide

C7H14O3S — CID 123244013

IUPAC3-hexyloxathiirane 2,2-dioxide
SMILESCCCCCCC1OS1(=O)=O
InChIInChI=1S/C7H14O3S/c1-2-3-4-5-6-7-10-11(7,8)9/h7H,2-6H2,1H3
InChIKeyRDHXPLGCVGBTEM-UHFFFAOYSA-N
MW178.25 g/mol
LogP1.64
Rot. Bonds5

About 3-hexyloxathiirane 2,2-dioxide

3-hexyloxathiirane 2,2-dioxide (PubChem CID 123244013) has the molecular formula C7H14O3S and a molecular weight of 178.25 g/mol. Its IUPAC name is 3-hexyloxathiirane 2,2-dioxide.

Molecular Properties

Compound Name3-hexyloxathiirane 2,2-dioxide
PubChem CID123244013
Molecular FormulaC7H14O3S
Molecular Weight178.25 g/mol
Exact Mass178.07
IUPAC Name3-hexyloxathiirane 2,2-dioxide
SMILESCCCCCCC1OS1(=O)=O
InChIInChI=1S/C7H14O3S/c1-2-3-4-5-6-7-10-11(7,8)9/h7H,2-6H2,1H3
InChIKeyRDHXPLGCVGBTEM-UHFFFAOYSA-N
XLogP1.64
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.25
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-hexyloxathiirane 2,2-dioxide 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

3-nonyloxetane-2,4-dione
CID 87532887
3,6-diheptyl-1,4-dioxane-2,5-dione
CID 14460388
6-octadecyloxathiane 2,2-dioxide
CID 86735404
3,6-diheptyl-1,2,4,5-tetraoxane
CID 10708512
2-heptyl-3-octyloxirane
CID 57269313
(2S,3S)-2,3-dioctyloxirane
CID 71399050
2-hexyl-3-pentadecyloxirane
CID 21447526
(2S,3R)-2-nonyl-3-octyloxirane
CID 169439821
3-hexyl-4,4-dioxo-1,4-oxathian-2-one
CID 67879591
2-undecylthietane 1,1-dioxide
CID 71370620
triacontane
CID 12535
dictane
CID 19848341

Frequently Asked Questions

What is the IUPAC name of 3-hexyloxathiirane 2,2-dioxide?
The IUPAC name of 3-hexyloxathiirane 2,2-dioxide (CID 123244013) is 3-hexyloxathiirane 2,2-dioxide.
What is the SMILES notation for 3-hexyloxathiirane 2,2-dioxide?
The canonical SMILES for 3-hexyloxathiirane 2,2-dioxide is CCCCCCC1OS1(=O)=O.
What is the InChIKey of 3-hexyloxathiirane 2,2-dioxide?
The InChIKey is RDHXPLGCVGBTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3S/c1-2-3-4-5-6-7-10-11(7,8)9/h7H,2-6H2,1H3.
What are the key properties of 3-hexyloxathiirane 2,2-dioxide?
3-hexyloxathiirane 2,2-dioxide has a molecular weight of 178.25 g/mol, XLogP of 1.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyloxathiirane 2,2-dioxide is sourced from PubChem (CID 123244013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).