9-(ethyldisulfanyl)-7-(phenyldisulfanyl)nonan-2-one

C17H26OS4 — CID 59826846

IUPAC9-(ethyldisulfanyl)-7-(phenyldisulfanyl)nonan-2-one
SMILESCCSSCCC(CCCCC(C)=O)SSc1ccccc1
InChIInChI=1S/C17H26OS4/c1-3-19-20-14-13-17(12-8-7-9-15(2)18)22-21-16-10-5-4-6-11-16/h4-6,10-11,17H,3,7-9,12-14H2,1-2H3
InChIKeyFEDYOENIZDSFGY-UHFFFAOYSA-N
MW374.66 g/mol
LogP6.74
Rot. Bonds13

About 9-(ethyldisulfanyl)-7-(phenyldisulfanyl)nonan-2-one

9-(ethyldisulfanyl)-7-(phenyldisulfanyl)nonan-2-one (PubChem CID 59826846) has the molecular formula C17H26OS4 and a molecular weight of 374.66 g/mol. Its IUPAC name is 9-(ethyldisulfanyl)-7-(phenyldisulfanyl)nonan-2-one.

Molecular Properties

Compound Name9-(ethyldisulfanyl)-7-(phenyldisulfanyl)nonan-2-one
PubChem CID59826846
Molecular FormulaC17H26OS4
Molecular Weight374.66 g/mol
Exact Mass374.09
IUPAC Name9-(ethyldisulfanyl)-7-(phenyldisulfanyl)nonan-2-one
SMILESCCSSCCC(CCCCC(C)=O)SSc1ccccc1
InChIInChI=1S/C17H26OS4/c1-3-19-20-14-13-17(12-8-7-9-15(2)18)22-21-16-10-5-4-6-11-16/h4-6,10-11,17H,3,7-9,12-14H2,1-2H3
InChIKeyFEDYOENIZDSFGY-UHFFFAOYSA-N
XLogP6.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.66
LogP ≤ 56.74
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 9-(ethyldisulfanyl)-7-(phenyldisulfanyl)nonan-2-one?
The IUPAC name of 9-(ethyldisulfanyl)-7-(phenyldisulfanyl)nonan-2-one (CID 59826846) is 9-(ethyldisulfanyl)-7-(phenyldisulfanyl)nonan-2-one.
What is the SMILES notation for 9-(ethyldisulfanyl)-7-(phenyldisulfanyl)nonan-2-one?
The canonical SMILES for 9-(ethyldisulfanyl)-7-(phenyldisulfanyl)nonan-2-one is CCSSCCC(CCCCC(C)=O)SSc1ccccc1.
What is the InChIKey of 9-(ethyldisulfanyl)-7-(phenyldisulfanyl)nonan-2-one?
The InChIKey is FEDYOENIZDSFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26OS4/c1-3-19-20-14-13-17(12-8-7-9-15(2)18)22-21-16-10-5-4-6-11-16/h4-6,10-11,17H,3,7-9,12-14H2,1-2H3.
What are the key properties of 9-(ethyldisulfanyl)-7-(phenyldisulfanyl)nonan-2-one?
9-(ethyldisulfanyl)-7-(phenyldisulfanyl)nonan-2-one has a molecular weight of 374.66 g/mol, XLogP of 6.74, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(ethyldisulfanyl)-7-(phenyldisulfanyl)nonan-2-one is sourced from PubChem (CID 59826846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).