4-[3-[3-[3-(5-oxooxolan-3-yl)propylsulfanyl]propylsulfanyl]propyl]oxolan-2-one

C17H28O4S2 — CID 20633436

IUPAC4-[3-[3-[3-(5-oxooxolan-3-yl)propylsulfanyl]propylsulfanyl]propyl]oxolan-2-one
SMILESO=C1CC(CCCSCCCSCCCC2COC(=O)C2)CO1
InChIInChI=1S/C17H28O4S2/c18-16-10-14(12-20-16)4-1-6-22-8-3-9-23-7-2-5-15-11-17(19)21-13-15/h14-15H,1-13H2
InChIKeyLOGMRMSPGDDMCZ-UHFFFAOYSA-N
MW360.54 g/mol
LogP3.53
Rot. Bonds12

About 4-[3-[3-[3-(5-oxooxolan-3-yl)propylsulfanyl]propylsulfanyl]propyl]oxolan-2-one

4-[3-[3-[3-(5-oxooxolan-3-yl)propylsulfanyl]propylsulfanyl]propyl]oxolan-2-one (PubChem CID 20633436) has the molecular formula C17H28O4S2 and a molecular weight of 360.54 g/mol. Its IUPAC name is 4-[3-[3-[3-(5-oxooxolan-3-yl)propylsulfanyl]propylsulfanyl]propyl]oxolan-2-one.

Molecular Properties

Compound Name4-[3-[3-[3-(5-oxooxolan-3-yl)propylsulfanyl]propylsulfanyl]propyl]oxolan-2-one
PubChem CID20633436
Molecular FormulaC17H28O4S2
Molecular Weight360.54 g/mol
Exact Mass360.14
IUPAC Name4-[3-[3-[3-(5-oxooxolan-3-yl)propylsulfanyl]propylsulfanyl]propyl]oxolan-2-one
SMILESO=C1CC(CCCSCCCSCCCC2COC(=O)C2)CO1
InChIInChI=1S/C17H28O4S2/c18-16-10-14(12-20-16)4-1-6-22-8-3-9-23-7-2-5-15-11-17(19)21-13-15/h14-15H,1-13H2
InChIKeyLOGMRMSPGDDMCZ-UHFFFAOYSA-N
XLogP3.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.54
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[3-(5-oxooxolan-3-yl)propylsulfanyl]propylsulfanyl]propyl]oxolan-2-one?
The IUPAC name of 4-[3-[3-[3-(5-oxooxolan-3-yl)propylsulfanyl]propylsulfanyl]propyl]oxolan-2-one (CID 20633436) is 4-[3-[3-[3-(5-oxooxolan-3-yl)propylsulfanyl]propylsulfanyl]propyl]oxolan-2-one.
What is the SMILES notation for 4-[3-[3-[3-(5-oxooxolan-3-yl)propylsulfanyl]propylsulfanyl]propyl]oxolan-2-one?
The canonical SMILES for 4-[3-[3-[3-(5-oxooxolan-3-yl)propylsulfanyl]propylsulfanyl]propyl]oxolan-2-one is O=C1CC(CCCSCCCSCCCC2COC(=O)C2)CO1.
What is the InChIKey of 4-[3-[3-[3-(5-oxooxolan-3-yl)propylsulfanyl]propylsulfanyl]propyl]oxolan-2-one?
The InChIKey is LOGMRMSPGDDMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4S2/c18-16-10-14(12-20-16)4-1-6-22-8-3-9-23-7-2-5-15-11-17(19)21-13-15/h14-15H,1-13H2.
What are the key properties of 4-[3-[3-[3-(5-oxooxolan-3-yl)propylsulfanyl]propylsulfanyl]propyl]oxolan-2-one?
4-[3-[3-[3-(5-oxooxolan-3-yl)propylsulfanyl]propylsulfanyl]propyl]oxolan-2-one has a molecular weight of 360.54 g/mol, XLogP of 3.53, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-[3-(5-oxooxolan-3-yl)propylsulfanyl]propylsulfanyl]propyl]oxolan-2-one is sourced from PubChem (CID 20633436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).