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

C23H44O2S3 — CID 163037214

IUPAC(5S)-5-methylsulfanyl-1-(3-oxoundecyldisulfanyl)undecan-3-one
SMILESCCCCCCCCC(=O)CCSSCCC(=O)C[C@H](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/t23-/m0/s1
InChIKeyFVMXLMDFDICROR-QHCPKHFHSA-N
MW448.80 g/mol
LogP8.13
Rot. Bonds22

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

(5S)-5-methylsulfanyl-1-(3-oxoundecyldisulfanyl)undecan-3-one (PubChem CID 163037214) has the molecular formula C23H44O2S3 and a molecular weight of 448.80 g/mol. Its IUPAC name is (5S)-5-methylsulfanyl-1-(3-oxoundecyldisulfanyl)undecan-3-one.

Molecular Properties

Compound Name(5S)-5-methylsulfanyl-1-(3-oxoundecyldisulfanyl)undecan-3-one
PubChem CID163037214
Molecular FormulaC23H44O2S3
Molecular Weight448.80 g/mol
Exact Mass448.25
IUPAC Name(5S)-5-methylsulfanyl-1-(3-oxoundecyldisulfanyl)undecan-3-one
SMILESCCCCCCCCC(=O)CCSSCCC(=O)C[C@H](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/t23-/m0/s1
InChIKeyFVMXLMDFDICROR-QHCPKHFHSA-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'}

Analyze (5S)-5-methylsulfanyl-1-(3-oxoundecyldisulfanyl)undecan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5S)-5-methylsulfanyl-1-(3-oxoundecyldisulfanyl)undecan-3-one?
The IUPAC name of (5S)-5-methylsulfanyl-1-(3-oxoundecyldisulfanyl)undecan-3-one (CID 163037214) is (5S)-5-methylsulfanyl-1-(3-oxoundecyldisulfanyl)undecan-3-one.
What is the SMILES notation for (5S)-5-methylsulfanyl-1-(3-oxoundecyldisulfanyl)undecan-3-one?
The canonical SMILES for (5S)-5-methylsulfanyl-1-(3-oxoundecyldisulfanyl)undecan-3-one is CCCCCCCCC(=O)CCSSCCC(=O)C[C@H](CCCCCC)SC.
What is the InChIKey of (5S)-5-methylsulfanyl-1-(3-oxoundecyldisulfanyl)undecan-3-one?
The InChIKey is FVMXLMDFDICROR-QHCPKHFHSA-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/t23-/m0/s1.
What are the key properties of (5S)-5-methylsulfanyl-1-(3-oxoundecyldisulfanyl)undecan-3-one?
(5S)-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 (5S)-5-methylsulfanyl-1-(3-oxoundecyldisulfanyl)undecan-3-one is sourced from PubChem (CID 163037214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).