3-octoxysulfanylpropane-1,2-diol

C11H24O3S — CID 88603626

IUPAC3-octoxysulfanylpropane-1,2-diol
SMILESCCCCCCCCOSCC(O)CO
InChIInChI=1S/C11H24O3S/c1-2-3-4-5-6-7-8-14-15-10-11(13)9-12/h11-13H,2-10H2,1H3
InChIKeyUJVZBUUGGCLDIT-UHFFFAOYSA-N
MW236.38 g/mol
LogP2.36
Rot. Bonds11

About 3-octoxysulfanylpropane-1,2-diol

3-octoxysulfanylpropane-1,2-diol (PubChem CID 88603626) has the molecular formula C11H24O3S and a molecular weight of 236.38 g/mol. Its IUPAC name is 3-octoxysulfanylpropane-1,2-diol.

Molecular Properties

Compound Name3-octoxysulfanylpropane-1,2-diol
PubChem CID88603626
Molecular FormulaC11H24O3S
Molecular Weight236.38 g/mol
Exact Mass236.14
IUPAC Name3-octoxysulfanylpropane-1,2-diol
SMILESCCCCCCCCOSCC(O)CO
InChIInChI=1S/C11H24O3S/c1-2-3-4-5-6-7-8-14-15-10-11(13)9-12/h11-13H,2-10H2,1H3
InChIKeyUJVZBUUGGCLDIT-UHFFFAOYSA-N
XLogP2.36
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-dodecoxydodecane;decakis(propane-1,2,3-triol)
CID 18779938
1-nonoxynonane;propane-1,2,3-triol
CID 87147936
1-hexadecoxyhexadecane;bis(propane-1,2,3-triol)
CID 18958593
1-dodecoxydodecane;tetrakis(propane-1,2,3-triol)
CID 18779944
1-octadecoxyoctadecane;propane-1,2,3-triol
CID 22182873
1-decoxydecane;decakis(propane-1,2,3-triol)
CID 173382883
2-hexadecoxysulfanylethyl(trihydroxy)phosphanium
CID 118590931
1-hexoxyhexane;1-nonoxynonane;tris(propane-1,2,3-triol);1-propoxypropane
CID 174343776
(2S)-3-octadecoxypropane-1,2-diol
CID 10860876
1-methoxypentane;propane-1,2,3-triol
CID 87888974
3-(2,3-dihydroxypropoxy)propane-1,2-diol;1-hexoxyhexane
CID 87375114
3-heptoxypropane-1,2-diol;hydrate
CID 22908564

Frequently Asked Questions

What is the IUPAC name of 3-octoxysulfanylpropane-1,2-diol?
The IUPAC name of 3-octoxysulfanylpropane-1,2-diol (CID 88603626) is 3-octoxysulfanylpropane-1,2-diol.
What is the SMILES notation for 3-octoxysulfanylpropane-1,2-diol?
The canonical SMILES for 3-octoxysulfanylpropane-1,2-diol is CCCCCCCCOSCC(O)CO.
What is the InChIKey of 3-octoxysulfanylpropane-1,2-diol?
The InChIKey is UJVZBUUGGCLDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24O3S/c1-2-3-4-5-6-7-8-14-15-10-11(13)9-12/h11-13H,2-10H2,1H3.
What are the key properties of 3-octoxysulfanylpropane-1,2-diol?
3-octoxysulfanylpropane-1,2-diol has a molecular weight of 236.38 g/mol, XLogP of 2.36, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octoxysulfanylpropane-1,2-diol is sourced from PubChem (CID 88603626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).