(3S,4S)-3-methyl-4-phenyl-3-phenylsulfanyl-6-(trifluoromethyl)-4H-pyran-2-one;(3R,4R)-3-methyl-4-phenyl-3-phenylsulfanyl-6-(trifluoromethyl)-4H-pyran-2-one

C38H30F6O4S2 — CID 139041866

IUPAC(3S,4S)-3-methyl-4-phenyl-3-phenylsulfanyl-6-(trifluoromethyl)-4H-pyran-2-one;(3R,4R)-3-methyl-4-phenyl-3-phenylsulfanyl-6-(trifluoromethyl)-4H-pyran-2-one
SMILESC[C@@]1(Sc2ccccc2)C(=O)OC(C(F)(F)F)=C[C@H]1c1ccccc1.C[C@]1(Sc2ccccc2)C(=O)OC(C(F)(F)F)=C[C@@H]1c1ccccc1
InChIInChI=1S/2C19H15F3O2S/c2*1-18(25-14-10-6-3-7-11-14)15(13-8-4-2-5-9-13)12-16(19(20,21)22)24-17(18)23/h2*2-12,15H,1H3/t2*15-,18-/m10/s1
InChIKeyUAOGFABIOUUCKW-HMFVPVPKSA-N
MW728.78 g/mol
LogP10.65
Rot. Bonds6

About (3S,4S)-3-methyl-4-phenyl-3-phenylsulfanyl-6-(trifluoromethyl)-4H-pyran-2-one;(3R,4R)-3-methyl-4-phenyl-3-phenylsulfanyl-6-(trifluoromethyl)-4H-pyran-2-one

(3S,4S)-3-methyl-4-phenyl-3-phenylsulfanyl-6-(trifluoromethyl)-4H-pyran-2-one;(3R,4R)-3-methyl-4-phenyl-3-phenylsulfanyl-6-(trifluoromethyl)-4H-pyran-2-one (PubChem CID 139041866) has the molecular formula C38H30F6O4S2 and a molecular weight of 728.78 g/mol. Its IUPAC name is (3S,4S)-3-methyl-4-phenyl-3-phenylsulfanyl-6-(trifluoromethyl)-4H-pyran-2-one;(3R,4R)-3-methyl-4-phenyl-3-phenylsulfanyl-6-(trifluoromethyl)-4H-pyran-2-one.

Molecular Properties

Compound Name(3S,4S)-3-methyl-4-phenyl-3-phenylsulfanyl-6-(trifluoromethyl)-4H-pyran-2-one;(3R,4R)-3-methyl-4-phenyl-3-phenylsulfanyl-6-(trifluoromethyl)-4H-pyran-2-one
PubChem CID139041866
Molecular FormulaC38H30F6O4S2
Molecular Weight728.78 g/mol
Exact Mass728.15
IUPAC Name(3S,4S)-3-methyl-4-phenyl-3-phenylsulfanyl-6-(trifluoromethyl)-4H-pyran-2-one;(3R,4R)-3-methyl-4-phenyl-3-phenylsulfanyl-6-(trifluoromethyl)-4H-pyran-2-one
SMILESC[C@@]1(Sc2ccccc2)C(=O)OC(C(F)(F)F)=C[C@H]1c1ccccc1.C[C@]1(Sc2ccccc2)C(=O)OC(C(F)(F)F)=C[C@@H]1c1ccccc1
InChIInChI=1S/2C19H15F3O2S/c2*1-18(25-14-10-6-3-7-11-14)15(13-8-4-2-5-9-13)12-16(19(20,21)22)24-17(18)23/h2*2-12,15H,1H3/t2*15-,18-/m10/s1
InChIKeyUAOGFABIOUUCKW-HMFVPVPKSA-N
XLogP10.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.78
LogP ≤ 510.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3S,4S)-3-methyl-4-phenyl-3-phenylsulfanyl-6-(trifluoromethyl)-4H-pyran-2-one;(3R,4R)-3-methyl-4-phenyl-3-phenylsulfanyl-6-(trifluoromethyl)-4H-pyran-2-one with MolForge

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Launch Full Analysis

Related Compounds

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CID 87123735
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoro-propane-1-sulfonate;(4-tert-butylphenyl)-diphenyl-sulfonium
CID 87123884
[1-[(4-Tert-butylphenyl)-diphenyl-lambda4-sulfanyl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate
CID 87181733
[1-[(4-Tert-butylphenyl)-diphenyl-lambda4-sulfanyl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] cyclohexanecarboxylate
CID 87181800
3,3,3-Trifluoro-2,2-diphenylpropanoate;triphenylsulfanium
CID 87756148
Tris(4-tert-butylphenyl)sulfanium;1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate
CID 87756277
[Tris(4-tert-butylphenyl)-lambda4-sulfanyl] 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxylate
CID 87756279
2,2,3,3,4,4,5,5,6,6,7,7-Dodecafluorooctanedioate;bis(triphenylsulfanium)
CID 87756366
[Tris(4-cyclohexylphenyl)-lambda4-sulfanyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoate
CID 140004024
[Tris(4-cyclohexylphenyl)-lambda4-sulfanyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
CID 140004094
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CID 140262385

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-methyl-4-phenyl-3-phenylsulfanyl-6-(trifluoromethyl)-4H-pyran-2-one;(3R,4R)-3-methyl-4-phenyl-3-phenylsulfanyl-6-(trifluoromethyl)-4H-pyran-2-one?
The IUPAC name of (3S,4S)-3-methyl-4-phenyl-3-phenylsulfanyl-6-(trifluoromethyl)-4H-pyran-2-one;(3R,4R)-3-methyl-4-phenyl-3-phenylsulfanyl-6-(trifluoromethyl)-4H-pyran-2-one (CID 139041866) is (3S,4S)-3-methyl-4-phenyl-3-phenylsulfanyl-6-(trifluoromethyl)-4H-pyran-2-one;(3R,4R)-3-methyl-4-phenyl-3-phenylsulfanyl-6-(trifluoromethyl)-4H-pyran-2-one.
What is the SMILES notation for (3S,4S)-3-methyl-4-phenyl-3-phenylsulfanyl-6-(trifluoromethyl)-4H-pyran-2-one;(3R,4R)-3-methyl-4-phenyl-3-phenylsulfanyl-6-(trifluoromethyl)-4H-pyran-2-one?
The canonical SMILES for (3S,4S)-3-methyl-4-phenyl-3-phenylsulfanyl-6-(trifluoromethyl)-4H-pyran-2-one;(3R,4R)-3-methyl-4-phenyl-3-phenylsulfanyl-6-(trifluoromethyl)-4H-pyran-2-one is C[C@@]1(Sc2ccccc2)C(=O)OC(C(F)(F)F)=C[C@H]1c1ccccc1.C[C@]1(Sc2ccccc2)C(=O)OC(C(F)(F)F)=C[C@@H]1c1ccccc1.
What is the InChIKey of (3S,4S)-3-methyl-4-phenyl-3-phenylsulfanyl-6-(trifluoromethyl)-4H-pyran-2-one;(3R,4R)-3-methyl-4-phenyl-3-phenylsulfanyl-6-(trifluoromethyl)-4H-pyran-2-one?
The InChIKey is UAOGFABIOUUCKW-HMFVPVPKSA-N. The full InChI is InChI=1S/2C19H15F3O2S/c2*1-18(25-14-10-6-3-7-11-14)15(13-8-4-2-5-9-13)12-16(19(20,21)22)24-17(18)23/h2*2-12,15H,1H3/t2*15-,18-/m10/s1.
What are the key properties of (3S,4S)-3-methyl-4-phenyl-3-phenylsulfanyl-6-(trifluoromethyl)-4H-pyran-2-one;(3R,4R)-3-methyl-4-phenyl-3-phenylsulfanyl-6-(trifluoromethyl)-4H-pyran-2-one?
(3S,4S)-3-methyl-4-phenyl-3-phenylsulfanyl-6-(trifluoromethyl)-4H-pyran-2-one;(3R,4R)-3-methyl-4-phenyl-3-phenylsulfanyl-6-(trifluoromethyl)-4H-pyran-2-one has a molecular weight of 728.78 g/mol, XLogP of 10.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-methyl-4-phenyl-3-phenylsulfanyl-6-(trifluoromethyl)-4H-pyran-2-one;(3R,4R)-3-methyl-4-phenyl-3-phenylsulfanyl-6-(trifluoromethyl)-4H-pyran-2-one is sourced from PubChem (CID 139041866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).