1-(hydroxydisulfanyl)hexadecane

C16H34OS2 — CID 87645981

IUPAC1-(hydroxydisulfanyl)hexadecane
SMILESCCCCCCCCCCCCCCCCSSO
InChIInChI=1S/C16H34OS2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-19-17/h17H,2-16H2,1H3
InChIKeyMGDGARREXROHGT-UHFFFAOYSA-N
MW306.58 g/mol
LogP7.32
Rot. Bonds16

About 1-(hydroxydisulfanyl)hexadecane

1-(hydroxydisulfanyl)hexadecane (PubChem CID 87645981) has the molecular formula C16H34OS2 and a molecular weight of 306.58 g/mol. Its IUPAC name is 1-(hydroxydisulfanyl)hexadecane.

Molecular Properties

Compound Name1-(hydroxydisulfanyl)hexadecane
PubChem CID87645981
Molecular FormulaC16H34OS2
Molecular Weight306.58 g/mol
Exact Mass306.21
IUPAC Name1-(hydroxydisulfanyl)hexadecane
SMILESCCCCCCCCCCCCCCCCSSO
InChIInChI=1S/C16H34OS2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-19-17/h17H,2-16H2,1H3
InChIKeyMGDGARREXROHGT-UHFFFAOYSA-N
XLogP7.32
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.58
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(hexyltrisulfanyl)octadecane
CID 140815608
11-(decyldisulfanyl)undecan-1-ol
CID 102160714
6-(tetradecyldisulfanyl)hexan-1-ol
CID 172554723
octane;sulfanediol
CID 158810031
1-(octadecylhexasulfanyl)octadecane
CID 54412885
1-(dodecylhexasulfanyl)dodecane
CID 139607418
1-(butyltrisulfanyl)octane
CID 141156696
1-(trisulfanyl)nonane
CID 173204231
1-hexylsulfanyltetradecane
CID 87077491
1-hexylsulfanyloctane
CID 15742910
1-hexylsulfanyl-8-pentylsulfanyloctane
CID 167032436
1-nonylsulfanyldodecane
CID 87077738

Frequently Asked Questions

What is the IUPAC name of 1-(hydroxydisulfanyl)hexadecane?
The IUPAC name of 1-(hydroxydisulfanyl)hexadecane (CID 87645981) is 1-(hydroxydisulfanyl)hexadecane.
What is the SMILES notation for 1-(hydroxydisulfanyl)hexadecane?
The canonical SMILES for 1-(hydroxydisulfanyl)hexadecane is CCCCCCCCCCCCCCCCSSO.
What is the InChIKey of 1-(hydroxydisulfanyl)hexadecane?
The InChIKey is MGDGARREXROHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34OS2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-19-17/h17H,2-16H2,1H3.
What are the key properties of 1-(hydroxydisulfanyl)hexadecane?
1-(hydroxydisulfanyl)hexadecane has a molecular weight of 306.58 g/mol, XLogP of 7.32, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(hydroxydisulfanyl)hexadecane is sourced from PubChem (CID 87645981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).