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

C15H24O4S2 — CID 20633466

IUPAC5-[2-[3-(6-oxooxan-3-yl)sulfanylpropylsulfanyl]ethyl]oxan-2-one
SMILESO=C1CCC(CCSCCCSC2CCC(=O)OC2)CO1
InChIInChI=1S/C15H24O4S2/c16-14-4-2-12(10-18-14)6-9-20-7-1-8-21-13-3-5-15(17)19-11-13/h12-13H,1-11H2
InChIKeyGXFJASBKFWJKIQ-UHFFFAOYSA-N
MW332.49 g/mol
LogP2.89
Rot. Bonds8

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

5-[2-[3-(6-oxooxan-3-yl)sulfanylpropylsulfanyl]ethyl]oxan-2-one (PubChem CID 20633466) has the molecular formula C15H24O4S2 and a molecular weight of 332.49 g/mol. Its IUPAC name is 5-[2-[3-(6-oxooxan-3-yl)sulfanylpropylsulfanyl]ethyl]oxan-2-one.

Molecular Properties

Compound Name5-[2-[3-(6-oxooxan-3-yl)sulfanylpropylsulfanyl]ethyl]oxan-2-one
PubChem CID20633466
Molecular FormulaC15H24O4S2
Molecular Weight332.49 g/mol
Exact Mass332.11
IUPAC Name5-[2-[3-(6-oxooxan-3-yl)sulfanylpropylsulfanyl]ethyl]oxan-2-one
SMILESO=C1CCC(CCSCCCSC2CCC(=O)OC2)CO1
InChIInChI=1S/C15H24O4S2/c16-14-4-2-12(10-18-14)6-9-20-7-1-8-21-13-3-5-15(17)19-11-13/h12-13H,1-11H2
InChIKeyGXFJASBKFWJKIQ-UHFFFAOYSA-N
XLogP2.89
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 ≤ 52.89
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

5-[3-[3-[3-(6-Oxooxan-3-yl)propylsulfinyl]propylsulfinyl]propyl]oxan-2-one
CID 18752523
3-[3-[3-[3-(2-Oxooxan-3-yl)propylsulfinyl]propylsulfinyl]propyl]oxan-2-one
CID 18752636
4-[3-[3-[3-(2-Oxooxan-4-yl)propylsulfinyl]propylsulfinyl]propyl]oxan-2-one
CID 18752802
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
4-[3-[3-[3-(2-Oxooxan-4-yl)propylsulfanyl]propylsulfanyl]propyl]oxan-2-one
CID 20633434
5-[2-[2-[2-(6-Oxooxan-3-yl)ethylsulfanyl]ethylsulfanyl]ethyl]oxan-2-one
CID 20633462
5-[3-[3-[3-(6-Oxooxan-3-yl)propylsulfanyl]propylsulfanyl]propyl]oxan-2-one
CID 20633470

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-(6-oxooxan-3-yl)sulfanylpropylsulfanyl]ethyl]oxan-2-one?
The IUPAC name of 5-[2-[3-(6-oxooxan-3-yl)sulfanylpropylsulfanyl]ethyl]oxan-2-one (CID 20633466) is 5-[2-[3-(6-oxooxan-3-yl)sulfanylpropylsulfanyl]ethyl]oxan-2-one.
What is the SMILES notation for 5-[2-[3-(6-oxooxan-3-yl)sulfanylpropylsulfanyl]ethyl]oxan-2-one?
The canonical SMILES for 5-[2-[3-(6-oxooxan-3-yl)sulfanylpropylsulfanyl]ethyl]oxan-2-one is O=C1CCC(CCSCCCSC2CCC(=O)OC2)CO1.
What is the InChIKey of 5-[2-[3-(6-oxooxan-3-yl)sulfanylpropylsulfanyl]ethyl]oxan-2-one?
The InChIKey is GXFJASBKFWJKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4S2/c16-14-4-2-12(10-18-14)6-9-20-7-1-8-21-13-3-5-15(17)19-11-13/h12-13H,1-11H2.
What are the key properties of 5-[2-[3-(6-oxooxan-3-yl)sulfanylpropylsulfanyl]ethyl]oxan-2-one?
5-[2-[3-(6-oxooxan-3-yl)sulfanylpropylsulfanyl]ethyl]oxan-2-one has a molecular weight of 332.49 g/mol, XLogP of 2.89, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-(6-oxooxan-3-yl)sulfanylpropylsulfanyl]ethyl]oxan-2-one is sourced from PubChem (CID 20633466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).