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

C17H28O4S2 — CID 20633469

IUPAC5-[3-[3-[3-(5-oxooxolan-2-yl)propylsulfanyl]propylsulfanyl]propyl]oxolan-2-one
SMILESO=C1CCC(CCCSCCCSCCCC2CCC(=O)O2)O1
InChIInChI=1S/C17H28O4S2/c18-16-8-6-14(20-16)4-1-10-22-12-3-13-23-11-2-5-15-7-9-17(19)21-15/h14-15H,1-13H2
InChIKeyASQMBKZHRUJETK-UHFFFAOYSA-N
MW360.54 g/mol
LogP3.81
Rot. Bonds12

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

5-[3-[3-[3-(5-oxooxolan-2-yl)propylsulfanyl]propylsulfanyl]propyl]oxolan-2-one (PubChem CID 20633469) has the molecular formula C17H28O4S2 and a molecular weight of 360.54 g/mol. Its IUPAC name is 5-[3-[3-[3-(5-oxooxolan-2-yl)propylsulfanyl]propylsulfanyl]propyl]oxolan-2-one.

Molecular Properties

Compound Name5-[3-[3-[3-(5-oxooxolan-2-yl)propylsulfanyl]propylsulfanyl]propyl]oxolan-2-one
PubChem CID20633469
Molecular FormulaC17H28O4S2
Molecular Weight360.54 g/mol
Exact Mass360.14
IUPAC Name5-[3-[3-[3-(5-oxooxolan-2-yl)propylsulfanyl]propylsulfanyl]propyl]oxolan-2-one
SMILESO=C1CCC(CCCSCCCSCCCC2CCC(=O)O2)O1
InChIInChI=1S/C17H28O4S2/c18-16-8-6-14(20-16)4-1-10-22-12-3-13-23-11-2-5-15-7-9-17(19)21-15/h14-15H,1-13H2
InChIKeyASQMBKZHRUJETK-UHFFFAOYSA-N
XLogP3.81
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 ≤ 53.81
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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Related Compounds

(5R)-5-butyloxolan-2-one
CID 7057971
(5S)-5-tridecyloxolan-2-one
CID 11065462
5-octyloxolan-2-one
CID 16821
(5S)-5-pentacosyloxolan-2-one
CID 11102176
4-[3-[2-(5-oxooxolan-2-yl)ethylsulfanyl]propylsulfanyl]butan-2-yl propanoate
CID 143048205
1-[3-[2-(5-oxooxolan-2-yl)ethylsulfanyl]propylsulfanyl]hexan-3-yl formate
CID 142135425
5-hex-5-enyloxolan-2-one
CID 15818771
5-[(E)-oct-6-enyl]oxolan-2-one
CID 53238342
5-(hydroxymethyl)oxolan-2-one
CID 158931038
(5S)-5-(sulfanylmethyl)oxolan-2-one
CID 59949087
(5S)-5-tetradec-5-ynyloxolan-2-one
CID 171341399
5-[(Z)-dec-7-enyl]oxolan-2-one
CID 53238344

Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-[3-(5-oxooxolan-2-yl)propylsulfanyl]propylsulfanyl]propyl]oxolan-2-one?
The IUPAC name of 5-[3-[3-[3-(5-oxooxolan-2-yl)propylsulfanyl]propylsulfanyl]propyl]oxolan-2-one (CID 20633469) is 5-[3-[3-[3-(5-oxooxolan-2-yl)propylsulfanyl]propylsulfanyl]propyl]oxolan-2-one.
What is the SMILES notation for 5-[3-[3-[3-(5-oxooxolan-2-yl)propylsulfanyl]propylsulfanyl]propyl]oxolan-2-one?
The canonical SMILES for 5-[3-[3-[3-(5-oxooxolan-2-yl)propylsulfanyl]propylsulfanyl]propyl]oxolan-2-one is O=C1CCC(CCCSCCCSCCCC2CCC(=O)O2)O1.
What is the InChIKey of 5-[3-[3-[3-(5-oxooxolan-2-yl)propylsulfanyl]propylsulfanyl]propyl]oxolan-2-one?
The InChIKey is ASQMBKZHRUJETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4S2/c18-16-8-6-14(20-16)4-1-10-22-12-3-13-23-11-2-5-15-7-9-17(19)21-15/h14-15H,1-13H2.
What are the key properties of 5-[3-[3-[3-(5-oxooxolan-2-yl)propylsulfanyl]propylsulfanyl]propyl]oxolan-2-one?
5-[3-[3-[3-(5-oxooxolan-2-yl)propylsulfanyl]propylsulfanyl]propyl]oxolan-2-one has a molecular weight of 360.54 g/mol, XLogP of 3.81, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3-[3-(5-oxooxolan-2-yl)propylsulfanyl]propylsulfanyl]propyl]oxolan-2-one is sourced from PubChem (CID 20633469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).