(4R,5R)-2-ethyl-2-methyl-5-phenyl-4-phenylsulfanyloxolan-3-one

C19H20O2S — CID 10591229

IUPAC(4R,5R)-2-ethyl-2-methyl-5-phenyl-4-phenylsulfanyloxolan-3-one
SMILESCCC1(C)O[C@H](c2ccccc2)[C@@H](Sc2ccccc2)C1=O
InChIInChI=1S/C19H20O2S/c1-3-19(2)18(20)17(22-15-12-8-5-9-13-15)16(21-19)14-10-6-4-7-11-14/h4-13,16-17H,3H2,1-2H3/t16-,17-,19?/m1/s1
InChIKeyHWIZXJDPFMQHLP-QNZPCDNOSA-N
MW312.43 g/mol
LogP4.66
Rot. Bonds4

About (4R,5R)-2-ethyl-2-methyl-5-phenyl-4-phenylsulfanyloxolan-3-one

(4R,5R)-2-ethyl-2-methyl-5-phenyl-4-phenylsulfanyloxolan-3-one (PubChem CID 10591229) has the molecular formula C19H20O2S and a molecular weight of 312.43 g/mol. Its IUPAC name is (4R,5R)-2-ethyl-2-methyl-5-phenyl-4-phenylsulfanyloxolan-3-one.

Molecular Properties

Compound Name(4R,5R)-2-ethyl-2-methyl-5-phenyl-4-phenylsulfanyloxolan-3-one
PubChem CID10591229
Molecular FormulaC19H20O2S
Molecular Weight312.43 g/mol
Exact Mass312.12
IUPAC Name(4R,5R)-2-ethyl-2-methyl-5-phenyl-4-phenylsulfanyloxolan-3-one
SMILESCCC1(C)O[C@H](c2ccccc2)[C@@H](Sc2ccccc2)C1=O
InChIInChI=1S/C19H20O2S/c1-3-19(2)18(20)17(22-15-12-8-5-9-13-15)16(21-19)14-10-6-4-7-11-14/h4-13,16-17H,3H2,1-2H3/t16-,17-,19?/m1/s1
InChIKeyHWIZXJDPFMQHLP-QNZPCDNOSA-N
XLogP4.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.43
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-hydroxy-6-(3-methylbutyl)-6-phenyl-3-(phenylsulfanyl)-5,6-dihydro-2H-pyran-2-one
CID 53787758
Tetramic acid, 72
CID 91899482
Tetramic acid, 74
CID 91899483
Tetramic acid, 76
CID 91899484
2,2-Dimethyl-5-(4-(methylthio)phenyl)-4-phenylfuran-3(2h)-one
CID 18386116
1-Benzyloxy-8,11,11-trimethyl-6-phenylthiobicyclo(5.3.1)undec-7-en-3-one
CID 131636
1-Benzyloxy-4,8,11,11-tetramethyl-6-phenylthiobicyclo(5.3.1)undec-7-en-3-one
CID 3083131
1-Oxaspiro[4.5]decan-4-one, 2-phenyl-
CID 2833962
5-Methoxy-2,2-dimethyl-6-phenyl-6-phenylsulfanylhexan-3-one
CID 14227219
(2-Oxo-1-phenyl-2-phenylsulfanylethyl) acetate
CID 24972413
[2-(4-Methylphenyl)sulfanyl-2-oxo-1-phenylethyl] acetate
CID 134907614
2,2-Dimethyl-5,5-diphenyltetrahydrofuran-3-one
CID 12282969

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-2-ethyl-2-methyl-5-phenyl-4-phenylsulfanyloxolan-3-one?
The IUPAC name of (4R,5R)-2-ethyl-2-methyl-5-phenyl-4-phenylsulfanyloxolan-3-one (CID 10591229) is (4R,5R)-2-ethyl-2-methyl-5-phenyl-4-phenylsulfanyloxolan-3-one.
What is the SMILES notation for (4R,5R)-2-ethyl-2-methyl-5-phenyl-4-phenylsulfanyloxolan-3-one?
The canonical SMILES for (4R,5R)-2-ethyl-2-methyl-5-phenyl-4-phenylsulfanyloxolan-3-one is CCC1(C)O[C@H](c2ccccc2)[C@@H](Sc2ccccc2)C1=O.
What is the InChIKey of (4R,5R)-2-ethyl-2-methyl-5-phenyl-4-phenylsulfanyloxolan-3-one?
The InChIKey is HWIZXJDPFMQHLP-QNZPCDNOSA-N. The full InChI is InChI=1S/C19H20O2S/c1-3-19(2)18(20)17(22-15-12-8-5-9-13-15)16(21-19)14-10-6-4-7-11-14/h4-13,16-17H,3H2,1-2H3/t16-,17-,19?/m1/s1.
What are the key properties of (4R,5R)-2-ethyl-2-methyl-5-phenyl-4-phenylsulfanyloxolan-3-one?
(4R,5R)-2-ethyl-2-methyl-5-phenyl-4-phenylsulfanyloxolan-3-one has a molecular weight of 312.43 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-2-ethyl-2-methyl-5-phenyl-4-phenylsulfanyloxolan-3-one is sourced from PubChem (CID 10591229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).