5-[3-[3-[3-(6-oxooxan-3-yl)propylsulfinyl]propylsulfinyl]propyl]oxan-2-one

C19H32O6S2 — CID 18752523

IUPAC5-[3-[3-[3-(6-oxooxan-3-yl)propylsulfinyl]propylsulfinyl]propyl]oxan-2-one
SMILESO=C1CCC(CCCS(=O)CCCS(=O)CCCC2CCC(=O)OC2)CO1
InChIInChI=1S/C19H32O6S2/c20-18-8-6-16(14-24-18)4-1-10-26(22)12-3-13-27(23)11-2-5-17-7-9-19(21)25-15-17/h16-17H,1-15H2
InChIKeyBAAPYGSTDSGRND-UHFFFAOYSA-N
MW420.59 g/mol
LogP2.34
Rot. Bonds12

About 5-[3-[3-[3-(6-oxooxan-3-yl)propylsulfinyl]propylsulfinyl]propyl]oxan-2-one

5-[3-[3-[3-(6-oxooxan-3-yl)propylsulfinyl]propylsulfinyl]propyl]oxan-2-one (PubChem CID 18752523) has the molecular formula C19H32O6S2 and a molecular weight of 420.59 g/mol. Its IUPAC name is 5-[3-[3-[3-(6-oxooxan-3-yl)propylsulfinyl]propylsulfinyl]propyl]oxan-2-one.

Molecular Properties

Compound Name5-[3-[3-[3-(6-oxooxan-3-yl)propylsulfinyl]propylsulfinyl]propyl]oxan-2-one
PubChem CID18752523
Molecular FormulaC19H32O6S2
Molecular Weight420.59 g/mol
Exact Mass420.16
IUPAC Name5-[3-[3-[3-(6-oxooxan-3-yl)propylsulfinyl]propylsulfinyl]propyl]oxan-2-one
SMILESO=C1CCC(CCCS(=O)CCCS(=O)CCCC2CCC(=O)OC2)CO1
InChIInChI=1S/C19H32O6S2/c20-18-8-6-16(14-24-18)4-1-10-26(22)12-3-13-27(23)11-2-5-17-7-9-19(21)25-15-17/h16-17H,1-15H2
InChIKeyBAAPYGSTDSGRND-UHFFFAOYSA-N
XLogP2.34
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.59
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-[3-(6-oxooxan-3-yl)propylsulfinyl]propylsulfinyl]propyl]oxan-2-one?
The IUPAC name of 5-[3-[3-[3-(6-oxooxan-3-yl)propylsulfinyl]propylsulfinyl]propyl]oxan-2-one (CID 18752523) is 5-[3-[3-[3-(6-oxooxan-3-yl)propylsulfinyl]propylsulfinyl]propyl]oxan-2-one.
What is the SMILES notation for 5-[3-[3-[3-(6-oxooxan-3-yl)propylsulfinyl]propylsulfinyl]propyl]oxan-2-one?
The canonical SMILES for 5-[3-[3-[3-(6-oxooxan-3-yl)propylsulfinyl]propylsulfinyl]propyl]oxan-2-one is O=C1CCC(CCCS(=O)CCCS(=O)CCCC2CCC(=O)OC2)CO1.
What is the InChIKey of 5-[3-[3-[3-(6-oxooxan-3-yl)propylsulfinyl]propylsulfinyl]propyl]oxan-2-one?
The InChIKey is BAAPYGSTDSGRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O6S2/c20-18-8-6-16(14-24-18)4-1-10-26(22)12-3-13-27(23)11-2-5-17-7-9-19(21)25-15-17/h16-17H,1-15H2.
What are the key properties of 5-[3-[3-[3-(6-oxooxan-3-yl)propylsulfinyl]propylsulfinyl]propyl]oxan-2-one?
5-[3-[3-[3-(6-oxooxan-3-yl)propylsulfinyl]propylsulfinyl]propyl]oxan-2-one has a molecular weight of 420.59 g/mol, XLogP of 2.34, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3-[3-(6-oxooxan-3-yl)propylsulfinyl]propylsulfinyl]propyl]oxan-2-one is sourced from PubChem (CID 18752523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).