(4S,5R)-5-(4-propan-2-ylphenyl)-4-(trifluoromethylsulfanyl)oxolan-2-one

C14H15F3O2S — CID 132538523

IUPAC(4S,5R)-5-(4-propan-2-ylphenyl)-4-(trifluoromethylsulfanyl)oxolan-2-one
SMILESCC(C)c1ccc([C@H]2OC(=O)C[C@@H]2SC(F)(F)F)cc1
InChIInChI=1S/C14H15F3O2S/c1-8(2)9-3-5-10(6-4-9)13-11(7-12(18)19-13)20-14(15,16)17/h3-6,8,11,13H,7H2,1-2H3/t11-,13+/m0/s1
InChIKeyJEJPAZADRZUBBP-WCQYABFASA-N
MW304.33 g/mol
LogP4.42
Rot. Bonds3

About (4S,5R)-5-(4-propan-2-ylphenyl)-4-(trifluoromethylsulfanyl)oxolan-2-one

(4S,5R)-5-(4-propan-2-ylphenyl)-4-(trifluoromethylsulfanyl)oxolan-2-one (PubChem CID 132538523) has the molecular formula C14H15F3O2S and a molecular weight of 304.33 g/mol. Its IUPAC name is (4S,5R)-5-(4-propan-2-ylphenyl)-4-(trifluoromethylsulfanyl)oxolan-2-one.

Molecular Properties

Compound Name(4S,5R)-5-(4-propan-2-ylphenyl)-4-(trifluoromethylsulfanyl)oxolan-2-one
PubChem CID132538523
Molecular FormulaC14H15F3O2S
Molecular Weight304.33 g/mol
Exact Mass304.07
IUPAC Name(4S,5R)-5-(4-propan-2-ylphenyl)-4-(trifluoromethylsulfanyl)oxolan-2-one
SMILESCC(C)c1ccc([C@H]2OC(=O)C[C@@H]2SC(F)(F)F)cc1
InChIInChI=1S/C14H15F3O2S/c1-8(2)9-3-5-10(6-4-9)13-11(7-12(18)19-13)20-14(15,16)17/h3-6,8,11,13H,7H2,1-2H3/t11-,13+/m0/s1
InChIKeyJEJPAZADRZUBBP-WCQYABFASA-N
XLogP4.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-oxo-2-(4-propan-2-ylphenyl)oxolane-3-carboxylic acid
CID 102547432
(4S,5R)-4-methylsulfanyl-5-phenyloxolan-2-one
CID 132551217
(4R,5S)-4-(4-methylphenyl)sulfanyl-5-phenyloxolan-2-one
CID 10708196
(4S)-4-amino-5-(4-fluorophenyl)oxolan-2-one
CID 70259290
(3R)-3-(4-propan-2-ylphenyl)oxane-2,6-dione
CID 98599522
3-(4-propan-2-ylphenyl)cyclopentan-1-one
CID 64519954
4-acetyl-5-(4-fluorophenyl)oxolan-2-one
CID 3021196
(4S,5R)-4,5-dimethyl-2-(4-propan-2-ylphenyl)-1,3-dioxolane
CID 92531894
1-[2-[bromo(difluoro)methyl]selanylethylsulfanyl]-4-propan-2-ylbenzene
CID 162352994
2-(4-propan-2-ylphenyl)oxan-3-amine
CID 79365963
(4R)-4-(4-propan-2-ylphenyl)-1,3-oxazolidin-2-one
CID 170782739
4-(4-propan-2-ylphenyl)pyrazole-3,5-dione
CID 162468857

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-(4-propan-2-ylphenyl)-4-(trifluoromethylsulfanyl)oxolan-2-one?
The IUPAC name of (4S,5R)-5-(4-propan-2-ylphenyl)-4-(trifluoromethylsulfanyl)oxolan-2-one (CID 132538523) is (4S,5R)-5-(4-propan-2-ylphenyl)-4-(trifluoromethylsulfanyl)oxolan-2-one.
What is the SMILES notation for (4S,5R)-5-(4-propan-2-ylphenyl)-4-(trifluoromethylsulfanyl)oxolan-2-one?
The canonical SMILES for (4S,5R)-5-(4-propan-2-ylphenyl)-4-(trifluoromethylsulfanyl)oxolan-2-one is CC(C)c1ccc([C@H]2OC(=O)C[C@@H]2SC(F)(F)F)cc1.
What is the InChIKey of (4S,5R)-5-(4-propan-2-ylphenyl)-4-(trifluoromethylsulfanyl)oxolan-2-one?
The InChIKey is JEJPAZADRZUBBP-WCQYABFASA-N. The full InChI is InChI=1S/C14H15F3O2S/c1-8(2)9-3-5-10(6-4-9)13-11(7-12(18)19-13)20-14(15,16)17/h3-6,8,11,13H,7H2,1-2H3/t11-,13+/m0/s1.
What are the key properties of (4S,5R)-5-(4-propan-2-ylphenyl)-4-(trifluoromethylsulfanyl)oxolan-2-one?
(4S,5R)-5-(4-propan-2-ylphenyl)-4-(trifluoromethylsulfanyl)oxolan-2-one has a molecular weight of 304.33 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-(4-propan-2-ylphenyl)-4-(trifluoromethylsulfanyl)oxolan-2-one is sourced from PubChem (CID 132538523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).