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

C16H26O4S2 — CID 20633404

IUPAC3-[2-[2-[2-(2-oxooxan-3-yl)ethylsulfanyl]ethylsulfanyl]ethyl]oxan-2-one
SMILESO=C1OCCCC1CCSCCSCCC1CCCOC1=O
InChIInChI=1S/C16H26O4S2/c17-15-13(3-1-7-19-15)5-9-21-11-12-22-10-6-14-4-2-8-20-16(14)18/h13-14H,1-12H2
InChIKeyGGGQSVLGRIGFMY-UHFFFAOYSA-N
MW346.51 g/mol
LogP3.14
Rot. Bonds9

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

3-[2-[2-[2-(2-oxooxan-3-yl)ethylsulfanyl]ethylsulfanyl]ethyl]oxan-2-one (PubChem CID 20633404) has the molecular formula C16H26O4S2 and a molecular weight of 346.51 g/mol. Its IUPAC name is 3-[2-[2-[2-(2-oxooxan-3-yl)ethylsulfanyl]ethylsulfanyl]ethyl]oxan-2-one.

Molecular Properties

Compound Name3-[2-[2-[2-(2-oxooxan-3-yl)ethylsulfanyl]ethylsulfanyl]ethyl]oxan-2-one
PubChem CID20633404
Molecular FormulaC16H26O4S2
Molecular Weight346.51 g/mol
Exact Mass346.13
IUPAC Name3-[2-[2-[2-(2-oxooxan-3-yl)ethylsulfanyl]ethylsulfanyl]ethyl]oxan-2-one
SMILESO=C1OCCCC1CCSCCSCCC1CCCOC1=O
InChIInChI=1S/C16H26O4S2/c17-15-13(3-1-7-19-15)5-9-21-11-12-22-10-6-14-4-2-8-20-16(14)18/h13-14H,1-12H2
InChIKeyGGGQSVLGRIGFMY-UHFFFAOYSA-N
XLogP3.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.51
LogP ≤ 53.14
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-[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-[2-[3-(6-Oxooxan-3-yl)sulfanylpropylsulfanyl]ethyl]oxan-2-one
CID 20633466
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 3-[2-[2-[2-(2-oxooxan-3-yl)ethylsulfanyl]ethylsulfanyl]ethyl]oxan-2-one?
The IUPAC name of 3-[2-[2-[2-(2-oxooxan-3-yl)ethylsulfanyl]ethylsulfanyl]ethyl]oxan-2-one (CID 20633404) is 3-[2-[2-[2-(2-oxooxan-3-yl)ethylsulfanyl]ethylsulfanyl]ethyl]oxan-2-one.
What is the SMILES notation for 3-[2-[2-[2-(2-oxooxan-3-yl)ethylsulfanyl]ethylsulfanyl]ethyl]oxan-2-one?
The canonical SMILES for 3-[2-[2-[2-(2-oxooxan-3-yl)ethylsulfanyl]ethylsulfanyl]ethyl]oxan-2-one is O=C1OCCCC1CCSCCSCCC1CCCOC1=O.
What is the InChIKey of 3-[2-[2-[2-(2-oxooxan-3-yl)ethylsulfanyl]ethylsulfanyl]ethyl]oxan-2-one?
The InChIKey is GGGQSVLGRIGFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4S2/c17-15-13(3-1-7-19-15)5-9-21-11-12-22-10-6-14-4-2-8-20-16(14)18/h13-14H,1-12H2.
What are the key properties of 3-[2-[2-[2-(2-oxooxan-3-yl)ethylsulfanyl]ethylsulfanyl]ethyl]oxan-2-one?
3-[2-[2-[2-(2-oxooxan-3-yl)ethylsulfanyl]ethylsulfanyl]ethyl]oxan-2-one has a molecular weight of 346.51 g/mol, XLogP of 3.14, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-(2-oxooxan-3-yl)ethylsulfanyl]ethylsulfanyl]ethyl]oxan-2-one is sourced from PubChem (CID 20633404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).