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

C19H32O4S2 — CID 20633410

IUPAC3-[3-[3-[3-(2-oxooxan-3-yl)propylsulfanyl]propylsulfanyl]propyl]oxan-2-one
SMILESO=C1OCCCC1CCCSCCCSCCCC1CCCOC1=O
InChIInChI=1S/C19H32O4S2/c20-18-16(6-1-10-22-18)8-3-12-24-14-5-15-25-13-4-9-17-7-2-11-23-19(17)21/h16-17H,1-15H2
InChIKeyUQWCUYDICDFRLZ-UHFFFAOYSA-N
MW388.60 g/mol
LogP4.31
Rot. Bonds12

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

3-[3-[3-[3-(2-oxooxan-3-yl)propylsulfanyl]propylsulfanyl]propyl]oxan-2-one (PubChem CID 20633410) has the molecular formula C19H32O4S2 and a molecular weight of 388.60 g/mol. Its IUPAC name is 3-[3-[3-[3-(2-oxooxan-3-yl)propylsulfanyl]propylsulfanyl]propyl]oxan-2-one.

Molecular Properties

Compound Name3-[3-[3-[3-(2-oxooxan-3-yl)propylsulfanyl]propylsulfanyl]propyl]oxan-2-one
PubChem CID20633410
Molecular FormulaC19H32O4S2
Molecular Weight388.60 g/mol
Exact Mass388.17
IUPAC Name3-[3-[3-[3-(2-oxooxan-3-yl)propylsulfanyl]propylsulfanyl]propyl]oxan-2-one
SMILESO=C1OCCCC1CCCSCCCSCCCC1CCCOC1=O
InChIInChI=1S/C19H32O4S2/c20-18-16(6-1-10-22-18)8-3-12-24-14-5-15-25-13-4-9-17-7-2-11-23-19(17)21/h16-17H,1-15H2
InChIKeyUQWCUYDICDFRLZ-UHFFFAOYSA-N
XLogP4.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.60
LogP ≤ 54.31
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-[3-[3-[3-(2-oxooxan-3-yl)propylsulfanyl]propylsulfanyl]propyl]oxan-2-one?
The IUPAC name of 3-[3-[3-[3-(2-oxooxan-3-yl)propylsulfanyl]propylsulfanyl]propyl]oxan-2-one (CID 20633410) is 3-[3-[3-[3-(2-oxooxan-3-yl)propylsulfanyl]propylsulfanyl]propyl]oxan-2-one.
What is the SMILES notation for 3-[3-[3-[3-(2-oxooxan-3-yl)propylsulfanyl]propylsulfanyl]propyl]oxan-2-one?
The canonical SMILES for 3-[3-[3-[3-(2-oxooxan-3-yl)propylsulfanyl]propylsulfanyl]propyl]oxan-2-one is O=C1OCCCC1CCCSCCCSCCCC1CCCOC1=O.
What is the InChIKey of 3-[3-[3-[3-(2-oxooxan-3-yl)propylsulfanyl]propylsulfanyl]propyl]oxan-2-one?
The InChIKey is UQWCUYDICDFRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O4S2/c20-18-16(6-1-10-22-18)8-3-12-24-14-5-15-25-13-4-9-17-7-2-11-23-19(17)21/h16-17H,1-15H2.
What are the key properties of 3-[3-[3-[3-(2-oxooxan-3-yl)propylsulfanyl]propylsulfanyl]propyl]oxan-2-one?
3-[3-[3-[3-(2-oxooxan-3-yl)propylsulfanyl]propylsulfanyl]propyl]oxan-2-one has a molecular weight of 388.60 g/mol, XLogP of 4.31, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[3-(2-oxooxan-3-yl)propylsulfanyl]propylsulfanyl]propyl]oxan-2-one is sourced from PubChem (CID 20633410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).