6-[2-[3-(6-oxooxan-2-yl)sulfanylpropylsulfanyl]ethyl]oxan-2-one

C15H24O4S2 — CID 20633536

IUPAC6-[2-[3-(6-oxooxan-2-yl)sulfanylpropylsulfanyl]ethyl]oxan-2-one
SMILESO=C1CCCC(CCSCCCSC2CCCC(=O)O2)O1
InChIInChI=1S/C15H24O4S2/c16-13-5-1-4-12(18-13)8-11-20-9-3-10-21-15-7-2-6-14(17)19-15/h12,15H,1-11H2
InChIKeyZIFSVEHRTRDSOB-UHFFFAOYSA-N
MW332.49 g/mol
LogP3.38
Rot. Bonds8

About 6-[2-[3-(6-oxooxan-2-yl)sulfanylpropylsulfanyl]ethyl]oxan-2-one

6-[2-[3-(6-oxooxan-2-yl)sulfanylpropylsulfanyl]ethyl]oxan-2-one (PubChem CID 20633536) has the molecular formula C15H24O4S2 and a molecular weight of 332.49 g/mol. Its IUPAC name is 6-[2-[3-(6-oxooxan-2-yl)sulfanylpropylsulfanyl]ethyl]oxan-2-one.

Molecular Properties

Compound Name6-[2-[3-(6-oxooxan-2-yl)sulfanylpropylsulfanyl]ethyl]oxan-2-one
PubChem CID20633536
Molecular FormulaC15H24O4S2
Molecular Weight332.49 g/mol
Exact Mass332.11
IUPAC Name6-[2-[3-(6-oxooxan-2-yl)sulfanylpropylsulfanyl]ethyl]oxan-2-one
SMILESO=C1CCCC(CCSCCCSC2CCCC(=O)O2)O1
InChIInChI=1S/C15H24O4S2/c16-13-5-1-4-12(18-13)8-11-20-9-3-10-21-15-7-2-6-14(17)19-15/h12,15H,1-11H2
InChIKeyZIFSVEHRTRDSOB-UHFFFAOYSA-N
XLogP3.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 53.38
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

9-Thiabicyclo[3.3.1]nonane, 2-hydroxy-6-oxo-, acetate
CID 538615
(4R,6R)-6-(1,3-dithian-2-ylmethyl)-4-hydroxyoxan-2-one
CID 11459322
6-[3-[3-[3-(6-Oxooxan-2-yl)propylsulfinyl]propylsulfinyl]propyl]oxan-2-one
CID 18752631
6-[2-[2-[2-(6-Oxooxan-2-yl)ethylsulfanyl]ethylsulfanyl]ethyl]oxan-2-one
CID 20633534
6-[3-[3-[3-(6-Oxooxan-2-yl)propylsulfanyl]propylsulfanyl]propyl]oxan-2-one
CID 20633539
6-[2-[3-[2-(6-Oxooxan-2-yl)ethylsulfanyl]propylsulfanyl]ethyl]oxan-2-one
CID 59984645
6-[2-[3-[2-(6-Oxooxan-2-yl)ethylsulfinyl]propylsulfinyl]ethyl]oxan-2-one
CID 60059866
6-[2-[2-[2-(6-Oxooxan-2-yl)ethylsulfinyl]ethylsulfinyl]ethyl]oxan-2-one
CID 60059879
6-[2-[2-[2-(2-Oxooxan-4-yl)ethylsulfinyl]ethylsulfinyl]ethyl]oxan-2-one
CID 69868160
6-[8-(6-Oxooxan-2-yl)-3,6-bis(sulfanyl)octyl]oxan-2-one
CID 88174366
Ethyl 3-acetylsulfanyl-6-methylthiane-2-carboxylate
CID 139880206
Methyl 7-[3-[3-(6-oxooxan-2-yl)propylsulfanyl]propylsulfanyl]heptanoate
CID 142135464

Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-(6-oxooxan-2-yl)sulfanylpropylsulfanyl]ethyl]oxan-2-one?
The IUPAC name of 6-[2-[3-(6-oxooxan-2-yl)sulfanylpropylsulfanyl]ethyl]oxan-2-one (CID 20633536) is 6-[2-[3-(6-oxooxan-2-yl)sulfanylpropylsulfanyl]ethyl]oxan-2-one.
What is the SMILES notation for 6-[2-[3-(6-oxooxan-2-yl)sulfanylpropylsulfanyl]ethyl]oxan-2-one?
The canonical SMILES for 6-[2-[3-(6-oxooxan-2-yl)sulfanylpropylsulfanyl]ethyl]oxan-2-one is O=C1CCCC(CCSCCCSC2CCCC(=O)O2)O1.
What is the InChIKey of 6-[2-[3-(6-oxooxan-2-yl)sulfanylpropylsulfanyl]ethyl]oxan-2-one?
The InChIKey is ZIFSVEHRTRDSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4S2/c16-13-5-1-4-12(18-13)8-11-20-9-3-10-21-15-7-2-6-14(17)19-15/h12,15H,1-11H2.
What are the key properties of 6-[2-[3-(6-oxooxan-2-yl)sulfanylpropylsulfanyl]ethyl]oxan-2-one?
6-[2-[3-(6-oxooxan-2-yl)sulfanylpropylsulfanyl]ethyl]oxan-2-one has a molecular weight of 332.49 g/mol, XLogP of 3.38, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[3-(6-oxooxan-2-yl)sulfanylpropylsulfanyl]ethyl]oxan-2-one is sourced from PubChem (CID 20633536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).