3-[2-[3-[2-(2-oxooxan-3-yl)ethylsulfanyl]propylsulfanyl]ethyl]oxan-2-one

C17H28O4S2 — CID 59984683

IUPAC3-[2-[3-[2-(2-oxooxan-3-yl)ethylsulfanyl]propylsulfanyl]ethyl]oxan-2-one
SMILESO=C1OCCCC1CCSCCCSCCC1CCCOC1=O
InChIInChI=1S/C17H28O4S2/c18-16-14(4-1-8-20-16)6-12-22-10-3-11-23-13-7-15-5-2-9-21-17(15)19/h14-15H,1-13H2
InChIKeyZMMRLRAIEOUPNL-UHFFFAOYSA-N
MW360.54 g/mol
LogP3.53
Rot. Bonds10

About 3-[2-[3-[2-(2-oxooxan-3-yl)ethylsulfanyl]propylsulfanyl]ethyl]oxan-2-one

3-[2-[3-[2-(2-oxooxan-3-yl)ethylsulfanyl]propylsulfanyl]ethyl]oxan-2-one (PubChem CID 59984683) has the molecular formula C17H28O4S2 and a molecular weight of 360.54 g/mol. Its IUPAC name is 3-[2-[3-[2-(2-oxooxan-3-yl)ethylsulfanyl]propylsulfanyl]ethyl]oxan-2-one.

Molecular Properties

Compound Name3-[2-[3-[2-(2-oxooxan-3-yl)ethylsulfanyl]propylsulfanyl]ethyl]oxan-2-one
PubChem CID59984683
Molecular FormulaC17H28O4S2
Molecular Weight360.54 g/mol
Exact Mass360.14
IUPAC Name3-[2-[3-[2-(2-oxooxan-3-yl)ethylsulfanyl]propylsulfanyl]ethyl]oxan-2-one
SMILESO=C1OCCCC1CCSCCCSCCC1CCCOC1=O
InChIInChI=1S/C17H28O4S2/c18-16-14(4-1-8-20-16)6-12-22-10-3-11-23-13-7-15-5-2-9-21-17(15)19/h14-15H,1-13H2
InChIKeyZMMRLRAIEOUPNL-UHFFFAOYSA-N
XLogP3.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
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 3-[2-[3-[2-(2-oxooxan-3-yl)ethylsulfanyl]propylsulfanyl]ethyl]oxan-2-one?
The IUPAC name of 3-[2-[3-[2-(2-oxooxan-3-yl)ethylsulfanyl]propylsulfanyl]ethyl]oxan-2-one (CID 59984683) is 3-[2-[3-[2-(2-oxooxan-3-yl)ethylsulfanyl]propylsulfanyl]ethyl]oxan-2-one.
What is the SMILES notation for 3-[2-[3-[2-(2-oxooxan-3-yl)ethylsulfanyl]propylsulfanyl]ethyl]oxan-2-one?
The canonical SMILES for 3-[2-[3-[2-(2-oxooxan-3-yl)ethylsulfanyl]propylsulfanyl]ethyl]oxan-2-one is O=C1OCCCC1CCSCCCSCCC1CCCOC1=O.
What is the InChIKey of 3-[2-[3-[2-(2-oxooxan-3-yl)ethylsulfanyl]propylsulfanyl]ethyl]oxan-2-one?
The InChIKey is ZMMRLRAIEOUPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4S2/c18-16-14(4-1-8-20-16)6-12-22-10-3-11-23-13-7-15-5-2-9-21-17(15)19/h14-15H,1-13H2.
What are the key properties of 3-[2-[3-[2-(2-oxooxan-3-yl)ethylsulfanyl]propylsulfanyl]ethyl]oxan-2-one?
3-[2-[3-[2-(2-oxooxan-3-yl)ethylsulfanyl]propylsulfanyl]ethyl]oxan-2-one has a molecular weight of 360.54 g/mol, XLogP of 3.53, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[2-(2-oxooxan-3-yl)ethylsulfanyl]propylsulfanyl]ethyl]oxan-2-one is sourced from PubChem (CID 59984683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).