1-(propyldisulfanyl)octan-3-one

C11H22OS2 — CID 58409441

IUPAC1-(propyldisulfanyl)octan-3-one
SMILESCCCCCC(=O)CCSSCCC
InChIInChI=1S/C11H22OS2/c1-3-5-6-7-11(12)8-10-14-13-9-4-2/h3-10H2,1-2H3
InChIKeyLNSIVMJOCXERGW-UHFFFAOYSA-N
MW234.43 g/mol
LogP4.32
Rot. Bonds10

About 1-(propyldisulfanyl)octan-3-one

1-(propyldisulfanyl)octan-3-one (PubChem CID 58409441) has the molecular formula C11H22OS2 and a molecular weight of 234.43 g/mol. Its IUPAC name is 1-(propyldisulfanyl)octan-3-one.

Molecular Properties

Compound Name1-(propyldisulfanyl)octan-3-one
PubChem CID58409441
Molecular FormulaC11H22OS2
Molecular Weight234.43 g/mol
Exact Mass234.11
IUPAC Name1-(propyldisulfanyl)octan-3-one
SMILESCCCCCC(=O)CCSSCCC
InChIInChI=1S/C11H22OS2/c1-3-5-6-7-11(12)8-10-14-13-9-4-2/h3-10H2,1-2H3
InChIKeyLNSIVMJOCXERGW-UHFFFAOYSA-N
XLogP4.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.43
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-(3-oxopentyldisulfanyl)undecan-3-one
CID 159485018
N-ethyl-3-(3-oxododecyldisulfanyl)propanamide
CID 159526154
1-methylsulfanyltridecan-3-one
CID 105091587
nonadecan-7-one
CID 12913434
pentacosane-7,19-dione
CID 139254510
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888
nonatriacontane-8,29-dione
CID 150237018
octacosan-8-one
CID 86052342
pentacosan-7-one
CID 54551687
dodecan-5-one
CID 29771
7-oxopentadecanoic acid
CID 14454467

Frequently Asked Questions

What is the IUPAC name of 1-(propyldisulfanyl)octan-3-one?
The IUPAC name of 1-(propyldisulfanyl)octan-3-one (CID 58409441) is 1-(propyldisulfanyl)octan-3-one.
What is the SMILES notation for 1-(propyldisulfanyl)octan-3-one?
The canonical SMILES for 1-(propyldisulfanyl)octan-3-one is CCCCCC(=O)CCSSCCC.
What is the InChIKey of 1-(propyldisulfanyl)octan-3-one?
The InChIKey is LNSIVMJOCXERGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22OS2/c1-3-5-6-7-11(12)8-10-14-13-9-4-2/h3-10H2,1-2H3.
What are the key properties of 1-(propyldisulfanyl)octan-3-one?
1-(propyldisulfanyl)octan-3-one has a molecular weight of 234.43 g/mol, XLogP of 4.32, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(propyldisulfanyl)octan-3-one is sourced from PubChem (CID 58409441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).