3-undecylsulfanylpropane-1,2-diol

C14H30O2S — CID 13136538

IUPAC3-undecylsulfanylpropane-1,2-diol
SMILESCCCCCCCCCCCSCC(O)CO
InChIInChI=1S/C14H30O2S/c1-2-3-4-5-6-7-8-9-10-11-17-13-14(16)12-15/h14-16H,2-13H2,1H3
InChIKeyGTHZTPLALWYVCC-UHFFFAOYSA-N
MW262.46 g/mol
LogP3.60
Rot. Bonds13

About 3-undecylsulfanylpropane-1,2-diol

3-undecylsulfanylpropane-1,2-diol (PubChem CID 13136538) has the molecular formula C14H30O2S and a molecular weight of 262.46 g/mol. Its IUPAC name is 3-undecylsulfanylpropane-1,2-diol.

Molecular Properties

Compound Name3-undecylsulfanylpropane-1,2-diol
PubChem CID13136538
Molecular FormulaC14H30O2S
Molecular Weight262.46 g/mol
Exact Mass262.20
IUPAC Name3-undecylsulfanylpropane-1,2-diol
SMILESCCCCCCCCCCCSCC(O)CO
InChIInChI=1S/C14H30O2S/c1-2-3-4-5-6-7-8-9-10-11-17-13-14(16)12-15/h14-16H,2-13H2,1H3
InChIKeyGTHZTPLALWYVCC-UHFFFAOYSA-N
XLogP3.60
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.46
LogP ≤ 53.60
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-undecylsulfanylpropane-1,2-diol?
The IUPAC name of 3-undecylsulfanylpropane-1,2-diol (CID 13136538) is 3-undecylsulfanylpropane-1,2-diol.
What is the SMILES notation for 3-undecylsulfanylpropane-1,2-diol?
The canonical SMILES for 3-undecylsulfanylpropane-1,2-diol is CCCCCCCCCCCSCC(O)CO.
What is the InChIKey of 3-undecylsulfanylpropane-1,2-diol?
The InChIKey is GTHZTPLALWYVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O2S/c1-2-3-4-5-6-7-8-9-10-11-17-13-14(16)12-15/h14-16H,2-13H2,1H3.
What are the key properties of 3-undecylsulfanylpropane-1,2-diol?
3-undecylsulfanylpropane-1,2-diol has a molecular weight of 262.46 g/mol, XLogP of 3.60, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-undecylsulfanylpropane-1,2-diol is sourced from PubChem (CID 13136538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).