4-[3-[2-(5-oxooxolan-2-yl)ethylsulfanyl]propylsulfanyl]butan-2-yl propanoate

C16H28O4S2 — CID 143048205

IUPAC4-[3-[2-(5-oxooxolan-2-yl)ethylsulfanyl]propylsulfanyl]butan-2-yl propanoate
SMILESCCC(=O)OC(C)CCSCCCSCCC1CCC(=O)O1
InChIInChI=1S/C16H28O4S2/c1-3-15(17)19-13(2)7-11-21-9-4-10-22-12-8-14-5-6-16(18)20-14/h13-14H,3-12H2,1-2H3
InChIKeyFLKYJCINSPXJTO-UHFFFAOYSA-N
MW348.53 g/mol
LogP3.67
Rot. Bonds12

About 4-[3-[2-(5-oxooxolan-2-yl)ethylsulfanyl]propylsulfanyl]butan-2-yl propanoate

4-[3-[2-(5-oxooxolan-2-yl)ethylsulfanyl]propylsulfanyl]butan-2-yl propanoate (PubChem CID 143048205) has the molecular formula C16H28O4S2 and a molecular weight of 348.53 g/mol. Its IUPAC name is 4-[3-[2-(5-oxooxolan-2-yl)ethylsulfanyl]propylsulfanyl]butan-2-yl propanoate.

Molecular Properties

Compound Name4-[3-[2-(5-oxooxolan-2-yl)ethylsulfanyl]propylsulfanyl]butan-2-yl propanoate
PubChem CID143048205
Molecular FormulaC16H28O4S2
Molecular Weight348.53 g/mol
Exact Mass348.14
IUPAC Name4-[3-[2-(5-oxooxolan-2-yl)ethylsulfanyl]propylsulfanyl]butan-2-yl propanoate
SMILESCCC(=O)OC(C)CCSCCCSCCC1CCC(=O)O1
InChIInChI=1S/C16H28O4S2/c1-3-15(17)19-13(2)7-11-21-9-4-10-22-12-8-14-5-6-16(18)20-14/h13-14H,3-12H2,1-2H3
InChIKeyFLKYJCINSPXJTO-UHFFFAOYSA-N
XLogP3.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.53
LogP ≤ 53.67
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

1-[3-[2-(5-oxooxolan-2-yl)ethylsulfanyl]propylsulfanyl]hexan-3-yl formate
CID 142135425
5-[3-[3-[3-(5-oxooxolan-2-yl)propylsulfanyl]propylsulfanyl]propyl]oxolan-2-one
CID 20633469
(5R)-5-butyloxolan-2-one
CID 7057971
ethyl 3-[(2R)-5-oxooxolan-2-yl]propanoate
CID 13482645
(5S)-5-pentacosyloxolan-2-one
CID 11102176
(5S)-5-tridecyloxolan-2-one
CID 11065462
5-octyloxolan-2-one
CID 16821
[(2R)-4-(5-oxooxolan-2-yl)butan-2-yl] (E,4S,7R)-4,7-dihydroxyoct-2-enoate
CID 25067847
ethyl 2-methyl-3-(5-oxooxolan-2-yl)propanoate
CID 21037703
(6R)-6-[(5S)-5-methylheptyl]oxan-2-one
CID 163061475
hexan-2-yl propanoate
CID 54289868
3-(5-oxooxolan-2-yl)propanoyl chloride
CID 14084427

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(5-oxooxolan-2-yl)ethylsulfanyl]propylsulfanyl]butan-2-yl propanoate?
The IUPAC name of 4-[3-[2-(5-oxooxolan-2-yl)ethylsulfanyl]propylsulfanyl]butan-2-yl propanoate (CID 143048205) is 4-[3-[2-(5-oxooxolan-2-yl)ethylsulfanyl]propylsulfanyl]butan-2-yl propanoate.
What is the SMILES notation for 4-[3-[2-(5-oxooxolan-2-yl)ethylsulfanyl]propylsulfanyl]butan-2-yl propanoate?
The canonical SMILES for 4-[3-[2-(5-oxooxolan-2-yl)ethylsulfanyl]propylsulfanyl]butan-2-yl propanoate is CCC(=O)OC(C)CCSCCCSCCC1CCC(=O)O1.
What is the InChIKey of 4-[3-[2-(5-oxooxolan-2-yl)ethylsulfanyl]propylsulfanyl]butan-2-yl propanoate?
The InChIKey is FLKYJCINSPXJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O4S2/c1-3-15(17)19-13(2)7-11-21-9-4-10-22-12-8-14-5-6-16(18)20-14/h13-14H,3-12H2,1-2H3.
What are the key properties of 4-[3-[2-(5-oxooxolan-2-yl)ethylsulfanyl]propylsulfanyl]butan-2-yl propanoate?
4-[3-[2-(5-oxooxolan-2-yl)ethylsulfanyl]propylsulfanyl]butan-2-yl propanoate has a molecular weight of 348.53 g/mol, XLogP of 3.67, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(5-oxooxolan-2-yl)ethylsulfanyl]propylsulfanyl]butan-2-yl propanoate is sourced from PubChem (CID 143048205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).