5-(tridecyldisulfanyl)pentane-1,3-diol

C18H38O2S2 — CID 57169635

IUPAC5-(tridecyldisulfanyl)pentane-1,3-diol
SMILESCCCCCCCCCCCCCSSCCC(O)CCO
InChIInChI=1S/C18H38O2S2/c1-2-3-4-5-6-7-8-9-10-11-12-16-21-22-17-14-18(20)13-15-19/h18-20H,2-17H2,1H3
InChIKeyGVHUPEREIYCNPR-UHFFFAOYSA-N
MW350.63 g/mol
LogP5.81
Rot. Bonds18

About 5-(tridecyldisulfanyl)pentane-1,3-diol

5-(tridecyldisulfanyl)pentane-1,3-diol (PubChem CID 57169635) has the molecular formula C18H38O2S2 and a molecular weight of 350.63 g/mol. Its IUPAC name is 5-(tridecyldisulfanyl)pentane-1,3-diol.

Molecular Properties

Compound Name5-(tridecyldisulfanyl)pentane-1,3-diol
PubChem CID57169635
Molecular FormulaC18H38O2S2
Molecular Weight350.63 g/mol
Exact Mass350.23
IUPAC Name5-(tridecyldisulfanyl)pentane-1,3-diol
SMILESCCCCCCCCCCCCCSSCCC(O)CCO
InChIInChI=1S/C18H38O2S2/c1-2-3-4-5-6-7-8-9-10-11-12-16-21-22-17-14-18(20)13-15-19/h18-20H,2-17H2,1H3
InChIKeyGVHUPEREIYCNPR-UHFFFAOYSA-N
XLogP5.81
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.63
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(hexyldisulfanyl)-3-[(hexyldisulfanyl)methyl]butan-1-ol
CID 125480420
11-(decyldisulfanyl)undecan-1-ol
CID 102160714
6-(tetradecyldisulfanyl)hexan-1-ol
CID 172554723
heptadecane-1,7-diol
CID 130297854
tridecane-1,5-diol
CID 15587437
docosane-1,11-diol
CID 54487610
tetracosane-1,19-diol
CID 175364022
heptadecane-1,11-diol
CID 130297922
icosane-1,11-diol
CID 56976881
(4S)-undecane-1,4-diol
CID 98092447
icosane-1,9-diol
CID 22758044
(9R)-octadecane-1,9-diol
CID 10968142

Frequently Asked Questions

What is the IUPAC name of 5-(tridecyldisulfanyl)pentane-1,3-diol?
The IUPAC name of 5-(tridecyldisulfanyl)pentane-1,3-diol (CID 57169635) is 5-(tridecyldisulfanyl)pentane-1,3-diol.
What is the SMILES notation for 5-(tridecyldisulfanyl)pentane-1,3-diol?
The canonical SMILES for 5-(tridecyldisulfanyl)pentane-1,3-diol is CCCCCCCCCCCCCSSCCC(O)CCO.
What is the InChIKey of 5-(tridecyldisulfanyl)pentane-1,3-diol?
The InChIKey is GVHUPEREIYCNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38O2S2/c1-2-3-4-5-6-7-8-9-10-11-12-16-21-22-17-14-18(20)13-15-19/h18-20H,2-17H2,1H3.
What are the key properties of 5-(tridecyldisulfanyl)pentane-1,3-diol?
5-(tridecyldisulfanyl)pentane-1,3-diol has a molecular weight of 350.63 g/mol, XLogP of 5.81, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(tridecyldisulfanyl)pentane-1,3-diol is sourced from PubChem (CID 57169635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).