4-[3-[3-[3-(2-oxooxan-4-yl)propylsulfanyl]propylsulfanyl]propyl]oxan-2-one

C19H32O4S2 — CID 20633434

IUPAC4-[3-[3-[3-(2-oxooxan-4-yl)propylsulfanyl]propylsulfanyl]propyl]oxan-2-one
SMILESO=C1CC(CCCSCCCSCCCC2CCOC(=O)C2)CCO1
InChIInChI=1S/C19H32O4S2/c20-18-14-16(6-8-22-18)4-1-10-24-12-3-13-25-11-2-5-17-7-9-23-19(21)15-17/h16-17H,1-15H2
InChIKeyAFDRNHWSNJFYJH-UHFFFAOYSA-N
MW388.60 g/mol
LogP4.31
Rot. Bonds12

About 4-[3-[3-[3-(2-oxooxan-4-yl)propylsulfanyl]propylsulfanyl]propyl]oxan-2-one

4-[3-[3-[3-(2-oxooxan-4-yl)propylsulfanyl]propylsulfanyl]propyl]oxan-2-one (PubChem CID 20633434) has the molecular formula C19H32O4S2 and a molecular weight of 388.60 g/mol. Its IUPAC name is 4-[3-[3-[3-(2-oxooxan-4-yl)propylsulfanyl]propylsulfanyl]propyl]oxan-2-one.

Molecular Properties

Compound Name4-[3-[3-[3-(2-oxooxan-4-yl)propylsulfanyl]propylsulfanyl]propyl]oxan-2-one
PubChem CID20633434
Molecular FormulaC19H32O4S2
Molecular Weight388.60 g/mol
Exact Mass388.17
IUPAC Name4-[3-[3-[3-(2-oxooxan-4-yl)propylsulfanyl]propylsulfanyl]propyl]oxan-2-one
SMILESO=C1CC(CCCSCCCSCCCC2CCOC(=O)C2)CCO1
InChIInChI=1S/C19H32O4S2/c20-18-14-16(6-8-22-18)4-1-10-24-12-3-13-25-11-2-5-17-7-9-23-19(21)15-17/h16-17H,1-15H2
InChIKeyAFDRNHWSNJFYJH-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 4-[3-[3-[3-(2-oxooxan-4-yl)propylsulfanyl]propylsulfanyl]propyl]oxan-2-one?
The IUPAC name of 4-[3-[3-[3-(2-oxooxan-4-yl)propylsulfanyl]propylsulfanyl]propyl]oxan-2-one (CID 20633434) is 4-[3-[3-[3-(2-oxooxan-4-yl)propylsulfanyl]propylsulfanyl]propyl]oxan-2-one.
What is the SMILES notation for 4-[3-[3-[3-(2-oxooxan-4-yl)propylsulfanyl]propylsulfanyl]propyl]oxan-2-one?
The canonical SMILES for 4-[3-[3-[3-(2-oxooxan-4-yl)propylsulfanyl]propylsulfanyl]propyl]oxan-2-one is O=C1CC(CCCSCCCSCCCC2CCOC(=O)C2)CCO1.
What is the InChIKey of 4-[3-[3-[3-(2-oxooxan-4-yl)propylsulfanyl]propylsulfanyl]propyl]oxan-2-one?
The InChIKey is AFDRNHWSNJFYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O4S2/c20-18-14-16(6-8-22-18)4-1-10-24-12-3-13-25-11-2-5-17-7-9-23-19(21)15-17/h16-17H,1-15H2.
What are the key properties of 4-[3-[3-[3-(2-oxooxan-4-yl)propylsulfanyl]propylsulfanyl]propyl]oxan-2-one?
4-[3-[3-[3-(2-oxooxan-4-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 4-[3-[3-[3-(2-oxooxan-4-yl)propylsulfanyl]propylsulfanyl]propyl]oxan-2-one is sourced from PubChem (CID 20633434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).