4-(hexyldisulfanyl)-3-[(hexyldisulfanyl)methyl]butan-1-ol

C17H36OS4 — CID 125480420

IUPAC4-(hexyldisulfanyl)-3-[(hexyldisulfanyl)methyl]butan-1-ol
SMILESCCCCCCSSCC(CCO)CSSCCCCCC
InChIInChI=1S/C17H36OS4/c1-3-5-7-9-13-19-21-15-17(11-12-18)16-22-20-14-10-8-6-4-2/h17-18H,3-16H2,1-2H3
InChIKeyJJRFJKGBVOSERP-UHFFFAOYSA-N
MW384.74 g/mol
LogP6.91
Rot. Bonds18

About 4-(hexyldisulfanyl)-3-[(hexyldisulfanyl)methyl]butan-1-ol

4-(hexyldisulfanyl)-3-[(hexyldisulfanyl)methyl]butan-1-ol (PubChem CID 125480420) has the molecular formula C17H36OS4 and a molecular weight of 384.74 g/mol. Its IUPAC name is 4-(hexyldisulfanyl)-3-[(hexyldisulfanyl)methyl]butan-1-ol.

Molecular Properties

Compound Name4-(hexyldisulfanyl)-3-[(hexyldisulfanyl)methyl]butan-1-ol
PubChem CID125480420
Molecular FormulaC17H36OS4
Molecular Weight384.74 g/mol
Exact Mass384.16
IUPAC Name4-(hexyldisulfanyl)-3-[(hexyldisulfanyl)methyl]butan-1-ol
SMILESCCCCCCSSCC(CCO)CSSCCCCCC
InChIInChI=1S/C17H36OS4/c1-3-5-7-9-13-19-21-15-17(11-12-18)16-22-20-14-10-8-6-4-2/h17-18H,3-16H2,1-2H3
InChIKeyJJRFJKGBVOSERP-UHFFFAOYSA-N
XLogP6.91
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.74
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

5-(tridecyldisulfanyl)pentane-1,3-diol
CID 57169635
11-(decyldisulfanyl)undecan-1-ol
CID 102160714
6-(tetradecyldisulfanyl)hexan-1-ol
CID 172554723
3-pentylundecan-1-ol
CID 118576679
3-octyltridecan-1-ol
CID 13109029
3-butylundecan-1-ol
CID 13109026
3-butyldodecan-1-ol
CID 118576685
(2R)-2-heptylbutane-1,4-diol
CID 129405629
(2S)-2-octylbutane-1,4-diol
CID 71417147
3-octyldodecane-1,12-diol
CID 141481121
azane;3-ethylhenicosan-1-ol
CID 174815540
1-(hydroxydisulfanyl)hexadecane
CID 87645981

Frequently Asked Questions

What is the IUPAC name of 4-(hexyldisulfanyl)-3-[(hexyldisulfanyl)methyl]butan-1-ol?
The IUPAC name of 4-(hexyldisulfanyl)-3-[(hexyldisulfanyl)methyl]butan-1-ol (CID 125480420) is 4-(hexyldisulfanyl)-3-[(hexyldisulfanyl)methyl]butan-1-ol.
What is the SMILES notation for 4-(hexyldisulfanyl)-3-[(hexyldisulfanyl)methyl]butan-1-ol?
The canonical SMILES for 4-(hexyldisulfanyl)-3-[(hexyldisulfanyl)methyl]butan-1-ol is CCCCCCSSCC(CCO)CSSCCCCCC.
What is the InChIKey of 4-(hexyldisulfanyl)-3-[(hexyldisulfanyl)methyl]butan-1-ol?
The InChIKey is JJRFJKGBVOSERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36OS4/c1-3-5-7-9-13-19-21-15-17(11-12-18)16-22-20-14-10-8-6-4-2/h17-18H,3-16H2,1-2H3.
What are the key properties of 4-(hexyldisulfanyl)-3-[(hexyldisulfanyl)methyl]butan-1-ol?
4-(hexyldisulfanyl)-3-[(hexyldisulfanyl)methyl]butan-1-ol has a molecular weight of 384.74 g/mol, XLogP of 6.91, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hexyldisulfanyl)-3-[(hexyldisulfanyl)methyl]butan-1-ol is sourced from PubChem (CID 125480420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).