6-(6-acetyloxyhexan-2-yldisulfanyl)hexyl acetate

C16H30O4S2 — CID 129069545

IUPAC6-(6-acetyloxyhexan-2-yldisulfanyl)hexyl acetate
SMILESCC(=O)OCCCCCCSSC(C)CCCCOC(C)=O
InChIInChI=1S/C16H30O4S2/c1-14(10-6-8-12-20-16(3)18)22-21-13-9-5-4-7-11-19-15(2)17/h14H,4-13H2,1-3H3
InChIKeyBISIJZSSEWDXPR-UHFFFAOYSA-N
MW350.55 g/mol
LogP4.61
Rot. Bonds14

About 6-(6-acetyloxyhexan-2-yldisulfanyl)hexyl acetate

6-(6-acetyloxyhexan-2-yldisulfanyl)hexyl acetate (PubChem CID 129069545) has the molecular formula C16H30O4S2 and a molecular weight of 350.55 g/mol. Its IUPAC name is 6-(6-acetyloxyhexan-2-yldisulfanyl)hexyl acetate.

Molecular Properties

Compound Name6-(6-acetyloxyhexan-2-yldisulfanyl)hexyl acetate
PubChem CID129069545
Molecular FormulaC16H30O4S2
Molecular Weight350.55 g/mol
Exact Mass350.16
IUPAC Name6-(6-acetyloxyhexan-2-yldisulfanyl)hexyl acetate
SMILESCC(=O)OCCCCCCSSC(C)CCCCOC(C)=O
InChIInChI=1S/C16H30O4S2/c1-14(10-6-8-12-20-16(3)18)22-21-13-9-5-4-7-11-19-15(2)17/h14H,4-13H2,1-3H3
InChIKeyBISIJZSSEWDXPR-UHFFFAOYSA-N
XLogP4.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.55
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

6-methylheptyl acetate
CID 175958030
11-acetyloxyundecyl acetate
CID 87784419
[(8S)-8-methyldecyl] acetate
CID 139653084
[(14R)-14-methylhexadecyl] acetate
CID 102479954
5-hydroxyhexyl acetate;hydrate
CID 175237271
[(6R)-6,7,7-trimethyloctyl] acetate
CID 138647380
9-thiocyanatononyl acetate
CID 129069422
12-thiocyanatododecyl acetate
CID 129069437
11-(octyldisulfanyl)dodecan-1-amine
CID 89196568
6,8-dimethylnon-7-enyl acetate
CID 87610807
5,5-dichloropentyl acetate
CID 57290861
2-(6,6-difluorohexylsulfanyl)ethyl acetate
CID 174722080

Frequently Asked Questions

What is the IUPAC name of 6-(6-acetyloxyhexan-2-yldisulfanyl)hexyl acetate?
The IUPAC name of 6-(6-acetyloxyhexan-2-yldisulfanyl)hexyl acetate (CID 129069545) is 6-(6-acetyloxyhexan-2-yldisulfanyl)hexyl acetate.
What is the SMILES notation for 6-(6-acetyloxyhexan-2-yldisulfanyl)hexyl acetate?
The canonical SMILES for 6-(6-acetyloxyhexan-2-yldisulfanyl)hexyl acetate is CC(=O)OCCCCCCSSC(C)CCCCOC(C)=O.
What is the InChIKey of 6-(6-acetyloxyhexan-2-yldisulfanyl)hexyl acetate?
The InChIKey is BISIJZSSEWDXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O4S2/c1-14(10-6-8-12-20-16(3)18)22-21-13-9-5-4-7-11-19-15(2)17/h14H,4-13H2,1-3H3.
What are the key properties of 6-(6-acetyloxyhexan-2-yldisulfanyl)hexyl acetate?
6-(6-acetyloxyhexan-2-yldisulfanyl)hexyl acetate has a molecular weight of 350.55 g/mol, XLogP of 4.61, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-acetyloxyhexan-2-yldisulfanyl)hexyl acetate is sourced from PubChem (CID 129069545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).