5-methylsulfanyl-1-(3-oxoundecyldisulfanyl)undecan-3-one

C23H44O2S3 — CID 127048338

IUPAC5-methylsulfanyl-1-(3-oxoundecyldisulfanyl)undecan-3-one
SMILESCCCCCCCCC(=O)CCSSCCC(=O)CC(CCCCCC)SC
InChIInChI=1S/C23H44O2S3/c1-4-6-8-10-11-12-14-21(24)16-18-27-28-19-17-22(25)20-23(26-3)15-13-9-7-5-2/h23H,4-20H2,1-3H3
InChIKeyFVMXLMDFDICROR-UHFFFAOYSA-N
MW448.80 g/mol
LogP8.13
Rot. Bonds22

About 5-methylsulfanyl-1-(3-oxoundecyldisulfanyl)undecan-3-one

5-methylsulfanyl-1-(3-oxoundecyldisulfanyl)undecan-3-one (PubChem CID 127048338) has the molecular formula C23H44O2S3 and a molecular weight of 448.80 g/mol. Its IUPAC name is 5-methylsulfanyl-1-(3-oxoundecyldisulfanyl)undecan-3-one.

Molecular Properties

Compound Name5-methylsulfanyl-1-(3-oxoundecyldisulfanyl)undecan-3-one
PubChem CID127048338
Molecular FormulaC23H44O2S3
Molecular Weight448.80 g/mol
Exact Mass448.25
IUPAC Name5-methylsulfanyl-1-(3-oxoundecyldisulfanyl)undecan-3-one
SMILESCCCCCCCCC(=O)CCSSCCC(=O)CC(CCCCCC)SC
InChIInChI=1S/C23H44O2S3/c1-4-6-8-10-11-12-14-21(24)16-18-27-28-19-17-22(25)20-23(26-3)15-13-9-7-5-2/h23H,4-20H2,1-3H3
InChIKeyFVMXLMDFDICROR-UHFFFAOYSA-N
XLogP8.13
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.80
LogP ≤ 58.13
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 5-methylsulfanyl-1-(3-oxoundecyldisulfanyl)undecan-3-one?
The IUPAC name of 5-methylsulfanyl-1-(3-oxoundecyldisulfanyl)undecan-3-one (CID 127048338) is 5-methylsulfanyl-1-(3-oxoundecyldisulfanyl)undecan-3-one.
What is the SMILES notation for 5-methylsulfanyl-1-(3-oxoundecyldisulfanyl)undecan-3-one?
The canonical SMILES for 5-methylsulfanyl-1-(3-oxoundecyldisulfanyl)undecan-3-one is CCCCCCCCC(=O)CCSSCCC(=O)CC(CCCCCC)SC.
What is the InChIKey of 5-methylsulfanyl-1-(3-oxoundecyldisulfanyl)undecan-3-one?
The InChIKey is FVMXLMDFDICROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O2S3/c1-4-6-8-10-11-12-14-21(24)16-18-27-28-19-17-22(25)20-23(26-3)15-13-9-7-5-2/h23H,4-20H2,1-3H3.
What are the key properties of 5-methylsulfanyl-1-(3-oxoundecyldisulfanyl)undecan-3-one?
5-methylsulfanyl-1-(3-oxoundecyldisulfanyl)undecan-3-one has a molecular weight of 448.80 g/mol, XLogP of 8.13, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-1-(3-oxoundecyldisulfanyl)undecan-3-one is sourced from PubChem (CID 127048338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).