3-(1-hydroxyhexan-3-yldisulfanyl)hexyl acetate

C14H28O3S2 — CID 557878

IUPAC3-(1-hydroxyhexan-3-yldisulfanyl)hexyl acetate
SMILESCCCC(CCO)SSC(CCC)CCOC(C)=O
InChIInChI=1S/C14H28O3S2/c1-4-6-13(8-10-15)18-19-14(7-5-2)9-11-17-12(3)16/h13-15H,4-11H2,1-3H3
InChIKeyXNOHOYWUJYIGND-UHFFFAOYSA-N
MW308.51 g/mol
LogP4.04
Rot. Bonds12

About 3-(1-hydroxyhexan-3-yldisulfanyl)hexyl acetate

3-(1-hydroxyhexan-3-yldisulfanyl)hexyl acetate (PubChem CID 557878) has the molecular formula C14H28O3S2 and a molecular weight of 308.51 g/mol. Its IUPAC name is 3-(1-hydroxyhexan-3-yldisulfanyl)hexyl acetate.

Molecular Properties

Compound Name3-(1-hydroxyhexan-3-yldisulfanyl)hexyl acetate
PubChem CID557878
Molecular FormulaC14H28O3S2
Molecular Weight308.51 g/mol
Exact Mass308.15
IUPAC Name3-(1-hydroxyhexan-3-yldisulfanyl)hexyl acetate
SMILESCCCC(CCO)SSC(CCC)CCOC(C)=O
InChIInChI=1S/C14H28O3S2/c1-4-6-13(8-10-15)18-19-14(7-5-2)9-11-17-12(3)16/h13-15H,4-11H2,1-3H3
InChIKeyXNOHOYWUJYIGND-UHFFFAOYSA-N
XLogP4.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.51
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxyhexan-3-yldisulfanyl)hexyl acetate?
The IUPAC name of 3-(1-hydroxyhexan-3-yldisulfanyl)hexyl acetate (CID 557878) is 3-(1-hydroxyhexan-3-yldisulfanyl)hexyl acetate.
What is the SMILES notation for 3-(1-hydroxyhexan-3-yldisulfanyl)hexyl acetate?
The canonical SMILES for 3-(1-hydroxyhexan-3-yldisulfanyl)hexyl acetate is CCCC(CCO)SSC(CCC)CCOC(C)=O.
What is the InChIKey of 3-(1-hydroxyhexan-3-yldisulfanyl)hexyl acetate?
The InChIKey is XNOHOYWUJYIGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O3S2/c1-4-6-13(8-10-15)18-19-14(7-5-2)9-11-17-12(3)16/h13-15H,4-11H2,1-3H3.
What are the key properties of 3-(1-hydroxyhexan-3-yldisulfanyl)hexyl acetate?
3-(1-hydroxyhexan-3-yldisulfanyl)hexyl acetate has a molecular weight of 308.51 g/mol, XLogP of 4.04, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxyhexan-3-yldisulfanyl)hexyl acetate is sourced from PubChem (CID 557878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).