5-sulfanylhexadecane-1,1-diol

C16H34O2S — CID 57290183

IUPAC5-sulfanylhexadecane-1,1-diol
SMILESCCCCCCCCCCCC(S)CCCC(O)O
InChIInChI=1S/C16H34O2S/c1-2-3-4-5-6-7-8-9-10-12-15(19)13-11-14-16(17)18/h15-19H,2-14H2,1H3
InChIKeyIQYJQSRQGRQQOK-UHFFFAOYSA-N
MW290.51 g/mol
LogP4.69
Rot. Bonds14

About 5-sulfanylhexadecane-1,1-diol

5-sulfanylhexadecane-1,1-diol (PubChem CID 57290183) has the molecular formula C16H34O2S and a molecular weight of 290.51 g/mol. Its IUPAC name is 5-sulfanylhexadecane-1,1-diol.

Molecular Properties

Compound Name5-sulfanylhexadecane-1,1-diol
PubChem CID57290183
Molecular FormulaC16H34O2S
Molecular Weight290.51 g/mol
Exact Mass290.23
IUPAC Name5-sulfanylhexadecane-1,1-diol
SMILESCCCCCCCCCCCC(S)CCCC(O)O
InChIInChI=1S/C16H34O2S/c1-2-3-4-5-6-7-8-9-10-12-15(19)13-11-14-16(17)18/h15-19H,2-14H2,1H3
InChIKeyIQYJQSRQGRQQOK-UHFFFAOYSA-N
XLogP4.69
TPSA40.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.51
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

decane;dodecane-1,1-diol
CID 162011285
tetradecane-1,1-diol;tridecane-1,1-diol
CID 87487679
dodecane-6-thiol
CID 18757094
heptane-1,1-diol;hexane-1,1-diol
CID 161393558
nonacosane-1,1-diol
CID 23066924
dodecane-1,1-diol;dihydrochloride
CID 87128887
CID 172691644
CID 172691644
tetratriacontane-1,17-dithiol
CID 57207387
methoxymethane;tridecane-1,1-diol
CID 18004105
octane-1,1-diol;bis(2-sulfanylpropanoic acid)
CID 87208326
1-sulfanylheptan-1-ol
CID 10441848
1-sulfanyloctan-1-ol
CID 21400591

Frequently Asked Questions

What is the IUPAC name of 5-sulfanylhexadecane-1,1-diol?
The IUPAC name of 5-sulfanylhexadecane-1,1-diol (CID 57290183) is 5-sulfanylhexadecane-1,1-diol.
What is the SMILES notation for 5-sulfanylhexadecane-1,1-diol?
The canonical SMILES for 5-sulfanylhexadecane-1,1-diol is CCCCCCCCCCCC(S)CCCC(O)O.
What is the InChIKey of 5-sulfanylhexadecane-1,1-diol?
The InChIKey is IQYJQSRQGRQQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34O2S/c1-2-3-4-5-6-7-8-9-10-12-15(19)13-11-14-16(17)18/h15-19H,2-14H2,1H3.
What are the key properties of 5-sulfanylhexadecane-1,1-diol?
5-sulfanylhexadecane-1,1-diol has a molecular weight of 290.51 g/mol, XLogP of 4.69, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-sulfanylhexadecane-1,1-diol is sourced from PubChem (CID 57290183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).