[(3R,4R)-2,2-diphenyl-4-(trifluoromethyl)thiolan-3-yl]-phenylmethanone

C24H19F3OS — CID 139088698

IUPAC[(3R,4R)-2,2-diphenyl-4-(trifluoromethyl)thiolan-3-yl]-phenylmethanone
SMILESO=C(c1ccccc1)[C@H]1[C@H](C(F)(F)F)CSC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H19F3OS/c25-24(26,27)20-16-29-23(18-12-6-2-7-13-18,19-14-8-3-9-15-19)21(20)22(28)17-10-4-1-5-11-17/h1-15,20-21H,16H2/t20-,21-/m1/s1
InChIKeyPDVFYSSTQMIXQG-NHCUHLMSSA-N
MW412.48 g/mol
LogP6.35
Rot. Bonds4

About [(3R,4R)-2,2-diphenyl-4-(trifluoromethyl)thiolan-3-yl]-phenylmethanone

[(3R,4R)-2,2-diphenyl-4-(trifluoromethyl)thiolan-3-yl]-phenylmethanone (PubChem CID 139088698) has the molecular formula C24H19F3OS and a molecular weight of 412.48 g/mol. Its IUPAC name is [(3R,4R)-2,2-diphenyl-4-(trifluoromethyl)thiolan-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3R,4R)-2,2-diphenyl-4-(trifluoromethyl)thiolan-3-yl]-phenylmethanone
PubChem CID139088698
Molecular FormulaC24H19F3OS
Molecular Weight412.48 g/mol
Exact Mass412.11
IUPAC Name[(3R,4R)-2,2-diphenyl-4-(trifluoromethyl)thiolan-3-yl]-phenylmethanone
SMILESO=C(c1ccccc1)[C@H]1[C@H](C(F)(F)F)CSC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H19F3OS/c25-24(26,27)20-16-29-23(18-12-6-2-7-13-18,19-14-8-3-9-15-19)21(20)22(28)17-10-4-1-5-11-17/h1-15,20-21H,16H2/t20-,21-/m1/s1
InChIKeyPDVFYSSTQMIXQG-NHCUHLMSSA-N
XLogP6.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.48
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 11827032
[(1S,2R,4S,5R)-2-hydroxy-4,5-bis(4-methylphenyl)-2-phenylcyclopentyl]-phenylmethanone
CID 11476370
phenyl-[3-(trifluoromethyl)aziridin-2-yl]methanone
CID 15651888
2,2-difluoro-1,3-diphenylpropane-1,3-dione
CID 3317886
[(1S,6S)-3-methyl-6-(trifluoromethyl)cyclohex-3-en-1-yl]-phenylmethanone
CID 134980832
[(1S,2S,5S)-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-2-yl]-phenylmethanone
CID 639381
(4S,5S,6R)-5-benzoyl-4-hydroxy-6-phenyl-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 6589710
[(4S,5S,6R)-4-hydroxy-6-phenyl-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-phenylmethanone
CID 7579813
[(4S,5R,6R)-4-hydroxy-6-phenyl-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-phenylmethanone
CID 7579821
[(4S,5R,6S)-4-hydroxy-6-phenyl-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-phenylmethanone
CID 7579817

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-2,2-diphenyl-4-(trifluoromethyl)thiolan-3-yl]-phenylmethanone?
The IUPAC name of [(3R,4R)-2,2-diphenyl-4-(trifluoromethyl)thiolan-3-yl]-phenylmethanone (CID 139088698) is [(3R,4R)-2,2-diphenyl-4-(trifluoromethyl)thiolan-3-yl]-phenylmethanone.
What is the SMILES notation for [(3R,4R)-2,2-diphenyl-4-(trifluoromethyl)thiolan-3-yl]-phenylmethanone?
The canonical SMILES for [(3R,4R)-2,2-diphenyl-4-(trifluoromethyl)thiolan-3-yl]-phenylmethanone is O=C(c1ccccc1)[C@H]1[C@H](C(F)(F)F)CSC1(c1ccccc1)c1ccccc1.
What is the InChIKey of [(3R,4R)-2,2-diphenyl-4-(trifluoromethyl)thiolan-3-yl]-phenylmethanone?
The InChIKey is PDVFYSSTQMIXQG-NHCUHLMSSA-N. The full InChI is InChI=1S/C24H19F3OS/c25-24(26,27)20-16-29-23(18-12-6-2-7-13-18,19-14-8-3-9-15-19)21(20)22(28)17-10-4-1-5-11-17/h1-15,20-21H,16H2/t20-,21-/m1/s1.
What are the key properties of [(3R,4R)-2,2-diphenyl-4-(trifluoromethyl)thiolan-3-yl]-phenylmethanone?
[(3R,4R)-2,2-diphenyl-4-(trifluoromethyl)thiolan-3-yl]-phenylmethanone has a molecular weight of 412.48 g/mol, XLogP of 6.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-2,2-diphenyl-4-(trifluoromethyl)thiolan-3-yl]-phenylmethanone is sourced from PubChem (CID 139088698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).