(4S,5S,6S)-5-methyl-6-(4-phenylphenyl)-4-phenylsulfanyloxan-2-one

C24H22O2S — CID 16725261

IUPAC(4S,5S,6S)-5-methyl-6-(4-phenylphenyl)-4-phenylsulfanyloxan-2-one
SMILESC[C@@H]1[C@@H](Sc2ccccc2)CC(=O)O[C@@H]1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H22O2S/c1-17-22(27-21-10-6-3-7-11-21)16-23(25)26-24(17)20-14-12-19(13-15-20)18-8-4-2-5-9-18/h2-15,17,22,24H,16H2,1H3/t17-,22+,24+/m1/s1
InChIKeyVOUJVWAQGWKGAR-UWSIMGETSA-N
MW374.50 g/mol
LogP6.14
Rot. Bonds4

About (4S,5S,6S)-5-methyl-6-(4-phenylphenyl)-4-phenylsulfanyloxan-2-one

(4S,5S,6S)-5-methyl-6-(4-phenylphenyl)-4-phenylsulfanyloxan-2-one (PubChem CID 16725261) has the molecular formula C24H22O2S and a molecular weight of 374.50 g/mol. Its IUPAC name is (4S,5S,6S)-5-methyl-6-(4-phenylphenyl)-4-phenylsulfanyloxan-2-one.

Molecular Properties

Compound Name(4S,5S,6S)-5-methyl-6-(4-phenylphenyl)-4-phenylsulfanyloxan-2-one
PubChem CID16725261
Molecular FormulaC24H22O2S
Molecular Weight374.50 g/mol
Exact Mass374.13
IUPAC Name(4S,5S,6S)-5-methyl-6-(4-phenylphenyl)-4-phenylsulfanyloxan-2-one
SMILESC[C@@H]1[C@@H](Sc2ccccc2)CC(=O)O[C@@H]1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H22O2S/c1-17-22(27-21-10-6-3-7-11-21)16-23(25)26-24(17)20-14-12-19(13-15-20)18-8-4-2-5-9-18/h2-15,17,22,24H,16H2,1H3/t17-,22+,24+/m1/s1
InChIKeyVOUJVWAQGWKGAR-UWSIMGETSA-N
XLogP6.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.50
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,5S,6S)-5-methyl-6-(4-phenylphenyl)-4-phenylsulfanyloxan-2-one?
The IUPAC name of (4S,5S,6S)-5-methyl-6-(4-phenylphenyl)-4-phenylsulfanyloxan-2-one (CID 16725261) is (4S,5S,6S)-5-methyl-6-(4-phenylphenyl)-4-phenylsulfanyloxan-2-one.
What is the SMILES notation for (4S,5S,6S)-5-methyl-6-(4-phenylphenyl)-4-phenylsulfanyloxan-2-one?
The canonical SMILES for (4S,5S,6S)-5-methyl-6-(4-phenylphenyl)-4-phenylsulfanyloxan-2-one is C[C@@H]1[C@@H](Sc2ccccc2)CC(=O)O[C@@H]1c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (4S,5S,6S)-5-methyl-6-(4-phenylphenyl)-4-phenylsulfanyloxan-2-one?
The InChIKey is VOUJVWAQGWKGAR-UWSIMGETSA-N. The full InChI is InChI=1S/C24H22O2S/c1-17-22(27-21-10-6-3-7-11-21)16-23(25)26-24(17)20-14-12-19(13-15-20)18-8-4-2-5-9-18/h2-15,17,22,24H,16H2,1H3/t17-,22+,24+/m1/s1.
What are the key properties of (4S,5S,6S)-5-methyl-6-(4-phenylphenyl)-4-phenylsulfanyloxan-2-one?
(4S,5S,6S)-5-methyl-6-(4-phenylphenyl)-4-phenylsulfanyloxan-2-one has a molecular weight of 374.50 g/mol, XLogP of 6.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6S)-5-methyl-6-(4-phenylphenyl)-4-phenylsulfanyloxan-2-one is sourced from PubChem (CID 16725261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).