4,4-diphenyl-2-propyl-1,3-oxathiolan-5-one

C18H18O2S — CID 596985

IUPAC4,4-diphenyl-2-propyl-1,3-oxathiolan-5-one
SMILESCCCC1OC(=O)C(c2ccccc2)(c2ccccc2)S1
InChIInChI=1S/C18H18O2S/c1-2-9-16-20-17(19)18(21-16,14-10-5-3-6-11-14)15-12-7-4-8-13-15/h3-8,10-13,16H,2,9H2,1H3
InChIKeyMDLIGFFCJHLROW-UHFFFAOYSA-N
MW298.41 g/mol
LogP4.35
Rot. Bonds4

About 4,4-diphenyl-2-propyl-1,3-oxathiolan-5-one

4,4-diphenyl-2-propyl-1,3-oxathiolan-5-one (PubChem CID 596985) has the molecular formula C18H18O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is 4,4-diphenyl-2-propyl-1,3-oxathiolan-5-one.

Molecular Properties

Compound Name4,4-diphenyl-2-propyl-1,3-oxathiolan-5-one
PubChem CID596985
Molecular FormulaC18H18O2S
Molecular Weight298.41 g/mol
Exact Mass298.10
IUPAC Name4,4-diphenyl-2-propyl-1,3-oxathiolan-5-one
SMILESCCCC1OC(=O)C(c2ccccc2)(c2ccccc2)S1
InChIInChI=1S/C18H18O2S/c1-2-9-16-20-17(19)18(21-16,14-10-5-3-6-11-14)15-12-7-4-8-13-15/h3-8,10-13,16H,2,9H2,1H3
InChIKeyMDLIGFFCJHLROW-UHFFFAOYSA-N
XLogP4.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4-diphenyl-2-propyl-1,3-oxathiolan-5-one?
The IUPAC name of 4,4-diphenyl-2-propyl-1,3-oxathiolan-5-one (CID 596985) is 4,4-diphenyl-2-propyl-1,3-oxathiolan-5-one.
What is the SMILES notation for 4,4-diphenyl-2-propyl-1,3-oxathiolan-5-one?
The canonical SMILES for 4,4-diphenyl-2-propyl-1,3-oxathiolan-5-one is CCCC1OC(=O)C(c2ccccc2)(c2ccccc2)S1.
What is the InChIKey of 4,4-diphenyl-2-propyl-1,3-oxathiolan-5-one?
The InChIKey is MDLIGFFCJHLROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O2S/c1-2-9-16-20-17(19)18(21-16,14-10-5-3-6-11-14)15-12-7-4-8-13-15/h3-8,10-13,16H,2,9H2,1H3.
What are the key properties of 4,4-diphenyl-2-propyl-1,3-oxathiolan-5-one?
4,4-diphenyl-2-propyl-1,3-oxathiolan-5-one has a molecular weight of 298.41 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-diphenyl-2-propyl-1,3-oxathiolan-5-one is sourced from PubChem (CID 596985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).