(4S,5R,6S)-4-(4-methylphenyl)sulfanyl-6-[(E)-2-phenylethenyl]-5-(trifluoromethyl)oxan-2-one

C21H19F3O2S — CID 102101244

IUPAC(4S,5R,6S)-4-(4-methylphenyl)sulfanyl-6-[(E)-2-phenylethenyl]-5-(trifluoromethyl)oxan-2-one
SMILESCc1ccc(S[C@H]2CC(=O)O[C@@H](/C=C/c3ccccc3)[C@@H]2C(F)(F)F)cc1
InChIInChI=1S/C21H19F3O2S/c1-14-7-10-16(11-8-14)27-18-13-19(25)26-17(20(18)21(22,23)24)12-9-15-5-3-2-4-6-15/h2-12,17-18,20H,13H2,1H3/b12-9+/t17-,18-,20-/m0/s1
InChIKeyBHJNCIGMSXLDDF-QUWRHXMTSA-N
MW392.44 g/mol
LogP5.66
Rot. Bonds4

About (4S,5R,6S)-4-(4-methylphenyl)sulfanyl-6-[(E)-2-phenylethenyl]-5-(trifluoromethyl)oxan-2-one

(4S,5R,6S)-4-(4-methylphenyl)sulfanyl-6-[(E)-2-phenylethenyl]-5-(trifluoromethyl)oxan-2-one (PubChem CID 102101244) has the molecular formula C21H19F3O2S and a molecular weight of 392.44 g/mol. Its IUPAC name is (4S,5R,6S)-4-(4-methylphenyl)sulfanyl-6-[(E)-2-phenylethenyl]-5-(trifluoromethyl)oxan-2-one.

Molecular Properties

Compound Name(4S,5R,6S)-4-(4-methylphenyl)sulfanyl-6-[(E)-2-phenylethenyl]-5-(trifluoromethyl)oxan-2-one
PubChem CID102101244
Molecular FormulaC21H19F3O2S
Molecular Weight392.44 g/mol
Exact Mass392.11
IUPAC Name(4S,5R,6S)-4-(4-methylphenyl)sulfanyl-6-[(E)-2-phenylethenyl]-5-(trifluoromethyl)oxan-2-one
SMILESCc1ccc(S[C@H]2CC(=O)O[C@@H](/C=C/c3ccccc3)[C@@H]2C(F)(F)F)cc1
InChIInChI=1S/C21H19F3O2S/c1-14-7-10-16(11-8-14)27-18-13-19(25)26-17(20(18)21(22,23)24)12-9-15-5-3-2-4-6-15/h2-12,17-18,20H,13H2,1H3/b12-9+/t17-,18-,20-/m0/s1
InChIKeyBHJNCIGMSXLDDF-QUWRHXMTSA-N
XLogP5.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.44
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4S,5R,6S)-4-(4-methylphenyl)sulfanyl-6-[(E)-2-phenylethenyl]-5-(trifluoromethyl)oxan-2-one with MolForge

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Related Compounds

(5R,6R)-5-(benzenesulfonyl)-6-[(E)-2-phenylethenyl]oxan-2-one
CID 50990859
(5R,6S)-5-(benzenesulfonyl)-6-[(E)-2-phenylethenyl]oxan-2-one
CID 50990860
5-(benzenesulfonyl)-6-[(E)-styryl]tetrahydropyran-2-one
CID 5824036
propan-2-yl (3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfanylphenyl)propanoate
CID 16755365
S-[(2S,4R)-2-[2-[2-[(4-fluorophenyl)methyl]phenyl]ethenyl]-6-oxooxan-4-yl] ethanethioate
CID 57164008
Ethyl 4-(3-(trifluoromethyl)phenylthio)cyclohexanecarboxylate
CID 67054663
S-[(2S,4R)-2-[(E)-2-[2-[(4-fluorophenyl)methyl]phenyl]ethenyl]-6-oxooxan-4-yl] ethanethioate
CID 88492089
methyl (1R,4S,5S)-4-(4-methylphenyl)sulfanyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carboxylate
CID 15004181
(1S,4R,5R)-4-(4-methylphenyl)sulfanyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carbaldehyde
CID 101628405
5-[(4-Methylphenyl)sulfanyl]-6-phenyltetra-hydropyran-2-one
CID 129757130
[(1S,3S,6S)-2,2-difluoro-3-methyl-6-[(R)-(4-methylphenyl)sulfinyl]cyclohexyl] 3-phenylpropanoate
CID 10251578
[(1S,3R,6S)-2,2-difluoro-3-methyl-6-[(R)-(4-methylphenyl)sulfinyl]cyclohexyl] 3-phenylpropanoate
CID 10364833

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6S)-4-(4-methylphenyl)sulfanyl-6-[(E)-2-phenylethenyl]-5-(trifluoromethyl)oxan-2-one?
The IUPAC name of (4S,5R,6S)-4-(4-methylphenyl)sulfanyl-6-[(E)-2-phenylethenyl]-5-(trifluoromethyl)oxan-2-one (CID 102101244) is (4S,5R,6S)-4-(4-methylphenyl)sulfanyl-6-[(E)-2-phenylethenyl]-5-(trifluoromethyl)oxan-2-one.
What is the SMILES notation for (4S,5R,6S)-4-(4-methylphenyl)sulfanyl-6-[(E)-2-phenylethenyl]-5-(trifluoromethyl)oxan-2-one?
The canonical SMILES for (4S,5R,6S)-4-(4-methylphenyl)sulfanyl-6-[(E)-2-phenylethenyl]-5-(trifluoromethyl)oxan-2-one is Cc1ccc(S[C@H]2CC(=O)O[C@@H](/C=C/c3ccccc3)[C@@H]2C(F)(F)F)cc1.
What is the InChIKey of (4S,5R,6S)-4-(4-methylphenyl)sulfanyl-6-[(E)-2-phenylethenyl]-5-(trifluoromethyl)oxan-2-one?
The InChIKey is BHJNCIGMSXLDDF-QUWRHXMTSA-N. The full InChI is InChI=1S/C21H19F3O2S/c1-14-7-10-16(11-8-14)27-18-13-19(25)26-17(20(18)21(22,23)24)12-9-15-5-3-2-4-6-15/h2-12,17-18,20H,13H2,1H3/b12-9+/t17-,18-,20-/m0/s1.
What are the key properties of (4S,5R,6S)-4-(4-methylphenyl)sulfanyl-6-[(E)-2-phenylethenyl]-5-(trifluoromethyl)oxan-2-one?
(4S,5R,6S)-4-(4-methylphenyl)sulfanyl-6-[(E)-2-phenylethenyl]-5-(trifluoromethyl)oxan-2-one has a molecular weight of 392.44 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6S)-4-(4-methylphenyl)sulfanyl-6-[(E)-2-phenylethenyl]-5-(trifluoromethyl)oxan-2-one is sourced from PubChem (CID 102101244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).