5-[2-[3-[2-(6-oxooxan-3-yl)ethylsulfanyl]propylsulfanyl]ethyl]oxan-2-one

C17H28O4S2 — CID 59984654

IUPAC5-[2-[3-[2-(6-oxooxan-3-yl)ethylsulfanyl]propylsulfanyl]ethyl]oxan-2-one
SMILESO=C1CCC(CCSCCCSCCC2CCC(=O)OC2)CO1
InChIInChI=1S/C17H28O4S2/c18-16-4-2-14(12-20-16)6-10-22-8-1-9-23-11-7-15-3-5-17(19)21-13-15/h14-15H,1-13H2
InChIKeyMYVWKNONRQEUMC-UHFFFAOYSA-N
MW360.54 g/mol
LogP3.53
Rot. Bonds10

About 5-[2-[3-[2-(6-oxooxan-3-yl)ethylsulfanyl]propylsulfanyl]ethyl]oxan-2-one

5-[2-[3-[2-(6-oxooxan-3-yl)ethylsulfanyl]propylsulfanyl]ethyl]oxan-2-one (PubChem CID 59984654) has the molecular formula C17H28O4S2 and a molecular weight of 360.54 g/mol. Its IUPAC name is 5-[2-[3-[2-(6-oxooxan-3-yl)ethylsulfanyl]propylsulfanyl]ethyl]oxan-2-one.

Molecular Properties

Compound Name5-[2-[3-[2-(6-oxooxan-3-yl)ethylsulfanyl]propylsulfanyl]ethyl]oxan-2-one
PubChem CID59984654
Molecular FormulaC17H28O4S2
Molecular Weight360.54 g/mol
Exact Mass360.14
IUPAC Name5-[2-[3-[2-(6-oxooxan-3-yl)ethylsulfanyl]propylsulfanyl]ethyl]oxan-2-one
SMILESO=C1CCC(CCSCCCSCCC2CCC(=O)OC2)CO1
InChIInChI=1S/C17H28O4S2/c18-16-4-2-14(12-20-16)6-10-22-8-1-9-23-11-7-15-3-5-17(19)21-13-15/h14-15H,1-13H2
InChIKeyMYVWKNONRQEUMC-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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Related Compounds

4-[3-[3-[3-(2-Oxooxan-4-yl)propylsulfinyl]propylsulfinyl]propyl]oxan-2-one
CID 18752802
Ethyl 3-(4-thianyl)propionate
CID 20143673
Ethyl 3-(4-thianyl)propionate
CID 20143673
3-[2-[2-[2-(2-Oxooxan-3-yl)ethylsulfanyl]ethylsulfanyl]ethyl]oxan-2-one
CID 20633404
3-[2-[3-(2-Oxooxan-3-yl)sulfanylpropylsulfanyl]ethyl]oxan-2-one
CID 20633407
3-[3-[3-[3-(2-Oxooxan-3-yl)propylsulfanyl]propylsulfanyl]propyl]oxan-2-one
CID 20633410
4-[2-[2-[2-(2-Oxooxan-4-yl)ethylsulfanyl]ethylsulfanyl]ethyl]oxan-2-one
CID 20633420
4-[2-[3-(2-Oxooxan-4-yl)sulfanylpropylsulfanyl]ethyl]oxan-2-one
CID 20633425
5-[2-[2-[2-(6-Oxooxan-3-yl)ethylsulfanyl]ethylsulfanyl]ethyl]oxan-2-one
CID 20633462
5-[2-[2-[2-(6-Oxooxan-3-yl)ethylsulfanyl]ethylsulfanyl]ethyl]oxan-2-one
CID 20633462
3-[2-[3-[2-(2-Oxooxan-3-yl)ethylsulfanyl]propylsulfanyl]ethyl]oxan-2-one
CID 59984683
4-[2-[3-[2-(2-Oxooxan-4-yl)ethylsulfanyl]propylsulfanyl]ethyl]oxan-2-one
CID 59984686

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[2-(6-oxooxan-3-yl)ethylsulfanyl]propylsulfanyl]ethyl]oxan-2-one?
The IUPAC name of 5-[2-[3-[2-(6-oxooxan-3-yl)ethylsulfanyl]propylsulfanyl]ethyl]oxan-2-one (CID 59984654) is 5-[2-[3-[2-(6-oxooxan-3-yl)ethylsulfanyl]propylsulfanyl]ethyl]oxan-2-one.
What is the SMILES notation for 5-[2-[3-[2-(6-oxooxan-3-yl)ethylsulfanyl]propylsulfanyl]ethyl]oxan-2-one?
The canonical SMILES for 5-[2-[3-[2-(6-oxooxan-3-yl)ethylsulfanyl]propylsulfanyl]ethyl]oxan-2-one is O=C1CCC(CCSCCCSCCC2CCC(=O)OC2)CO1.
What is the InChIKey of 5-[2-[3-[2-(6-oxooxan-3-yl)ethylsulfanyl]propylsulfanyl]ethyl]oxan-2-one?
The InChIKey is MYVWKNONRQEUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4S2/c18-16-4-2-14(12-20-16)6-10-22-8-1-9-23-11-7-15-3-5-17(19)21-13-15/h14-15H,1-13H2.
What are the key properties of 5-[2-[3-[2-(6-oxooxan-3-yl)ethylsulfanyl]propylsulfanyl]ethyl]oxan-2-one?
5-[2-[3-[2-(6-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 5-[2-[3-[2-(6-oxooxan-3-yl)ethylsulfanyl]propylsulfanyl]ethyl]oxan-2-one is sourced from PubChem (CID 59984654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).