6-[3-[3-[3-(6-oxooxan-2-yl)propylsulfanyl]propylsulfanyl]propyl]oxan-2-one

C19H32O4S2 — CID 20633539

IUPAC6-[3-[3-[3-(6-oxooxan-2-yl)propylsulfanyl]propylsulfanyl]propyl]oxan-2-one
SMILESO=C1CCCC(CCCSCCCSCCCC2CCCC(=O)O2)O1
InChIInChI=1S/C19H32O4S2/c20-18-10-1-6-16(22-18)8-3-12-24-14-5-15-25-13-4-9-17-7-2-11-19(21)23-17/h16-17H,1-15H2
InChIKeyZESDLMVOHRMWKE-UHFFFAOYSA-N
MW388.60 g/mol
LogP4.59
Rot. Bonds12

About 6-[3-[3-[3-(6-oxooxan-2-yl)propylsulfanyl]propylsulfanyl]propyl]oxan-2-one

6-[3-[3-[3-(6-oxooxan-2-yl)propylsulfanyl]propylsulfanyl]propyl]oxan-2-one (PubChem CID 20633539) has the molecular formula C19H32O4S2 and a molecular weight of 388.60 g/mol. Its IUPAC name is 6-[3-[3-[3-(6-oxooxan-2-yl)propylsulfanyl]propylsulfanyl]propyl]oxan-2-one.

Molecular Properties

Compound Name6-[3-[3-[3-(6-oxooxan-2-yl)propylsulfanyl]propylsulfanyl]propyl]oxan-2-one
PubChem CID20633539
Molecular FormulaC19H32O4S2
Molecular Weight388.60 g/mol
Exact Mass388.17
IUPAC Name6-[3-[3-[3-(6-oxooxan-2-yl)propylsulfanyl]propylsulfanyl]propyl]oxan-2-one
SMILESO=C1CCCC(CCCSCCCSCCCC2CCCC(=O)O2)O1
InChIInChI=1S/C19H32O4S2/c20-18-10-1-6-16(22-18)8-3-12-24-14-5-15-25-13-4-9-17-7-2-11-19(21)23-17/h16-17H,1-15H2
InChIKeyZESDLMVOHRMWKE-UHFFFAOYSA-N
XLogP4.59
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 ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-[3-[3-[3-(6-oxooxan-2-yl)propylsulfanyl]propylsulfanyl]propyl]oxan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[3-[3-[3-(6-oxooxan-2-yl)propylsulfanyl]propylsulfanyl]propyl]oxan-2-one?
The IUPAC name of 6-[3-[3-[3-(6-oxooxan-2-yl)propylsulfanyl]propylsulfanyl]propyl]oxan-2-one (CID 20633539) is 6-[3-[3-[3-(6-oxooxan-2-yl)propylsulfanyl]propylsulfanyl]propyl]oxan-2-one.
What is the SMILES notation for 6-[3-[3-[3-(6-oxooxan-2-yl)propylsulfanyl]propylsulfanyl]propyl]oxan-2-one?
The canonical SMILES for 6-[3-[3-[3-(6-oxooxan-2-yl)propylsulfanyl]propylsulfanyl]propyl]oxan-2-one is O=C1CCCC(CCCSCCCSCCCC2CCCC(=O)O2)O1.
What is the InChIKey of 6-[3-[3-[3-(6-oxooxan-2-yl)propylsulfanyl]propylsulfanyl]propyl]oxan-2-one?
The InChIKey is ZESDLMVOHRMWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O4S2/c20-18-10-1-6-16(22-18)8-3-12-24-14-5-15-25-13-4-9-17-7-2-11-19(21)23-17/h16-17H,1-15H2.
What are the key properties of 6-[3-[3-[3-(6-oxooxan-2-yl)propylsulfanyl]propylsulfanyl]propyl]oxan-2-one?
6-[3-[3-[3-(6-oxooxan-2-yl)propylsulfanyl]propylsulfanyl]propyl]oxan-2-one has a molecular weight of 388.60 g/mol, XLogP of 4.59, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[3-[3-(6-oxooxan-2-yl)propylsulfanyl]propylsulfanyl]propyl]oxan-2-one is sourced from PubChem (CID 20633539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).