3-octylsulfanylpropane-1,2-diol

C11H24O2S — CID 14870587

IUPAC3-octylsulfanylpropane-1,2-diol
SMILESCCCCCCCCSCC(O)CO
InChIInChI=1S/C11H24O2S/c1-2-3-4-5-6-7-8-14-10-11(13)9-12/h11-13H,2-10H2,1H3
InChIKeyBYEWWAPPFCCOKH-UHFFFAOYSA-N
MW220.38 g/mol
LogP2.43
Rot. Bonds10

About 3-octylsulfanylpropane-1,2-diol

3-octylsulfanylpropane-1,2-diol (PubChem CID 14870587) has the molecular formula C11H24O2S and a molecular weight of 220.38 g/mol. Its IUPAC name is 3-octylsulfanylpropane-1,2-diol.

Molecular Properties

Compound Name3-octylsulfanylpropane-1,2-diol
PubChem CID14870587
Molecular FormulaC11H24O2S
Molecular Weight220.38 g/mol
Exact Mass220.15
IUPAC Name3-octylsulfanylpropane-1,2-diol
SMILESCCCCCCCCSCC(O)CO
InChIInChI=1S/C11H24O2S/c1-2-3-4-5-6-7-8-14-10-11(13)9-12/h11-13H,2-10H2,1H3
InChIKeyBYEWWAPPFCCOKH-UHFFFAOYSA-N
XLogP2.43
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.38
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-octylsulfanylpropane-1,2-diol?
The IUPAC name of 3-octylsulfanylpropane-1,2-diol (CID 14870587) is 3-octylsulfanylpropane-1,2-diol.
What is the SMILES notation for 3-octylsulfanylpropane-1,2-diol?
The canonical SMILES for 3-octylsulfanylpropane-1,2-diol is CCCCCCCCSCC(O)CO.
What is the InChIKey of 3-octylsulfanylpropane-1,2-diol?
The InChIKey is BYEWWAPPFCCOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24O2S/c1-2-3-4-5-6-7-8-14-10-11(13)9-12/h11-13H,2-10H2,1H3.
What are the key properties of 3-octylsulfanylpropane-1,2-diol?
3-octylsulfanylpropane-1,2-diol has a molecular weight of 220.38 g/mol, XLogP of 2.43, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octylsulfanylpropane-1,2-diol is sourced from PubChem (CID 14870587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).