phenyl-(4,4,4-trifluoro-3-hydroxy-3-phenylsulfanylbutylidene)sulfanium

C16H14F3OS2+ — CID 135013381

IUPACphenyl-(4,4,4-trifluoro-3-hydroxy-3-phenylsulfanylbutylidene)sulfanium
SMILESOC(C/C=[S+]/c1ccccc1)(Sc1ccccc1)C(F)(F)F
InChIInChI=1S/C16H14F3OS2/c17-16(18,19)15(20,22-14-9-5-2-6-10-14)11-12-21-13-7-3-1-4-8-13/h1-10,12,20H,11H2/q+1
InChIKeyJTAZFFPXMYAJCY-UHFFFAOYSA-N
MW343.42 g/mol
LogP4.36
Rot. Bonds5

About phenyl-(4,4,4-trifluoro-3-hydroxy-3-phenylsulfanylbutylidene)sulfanium

phenyl-(4,4,4-trifluoro-3-hydroxy-3-phenylsulfanylbutylidene)sulfanium (PubChem CID 135013381) has the molecular formula C16H14F3OS2+ and a molecular weight of 343.42 g/mol. Its IUPAC name is phenyl-(4,4,4-trifluoro-3-hydroxy-3-phenylsulfanylbutylidene)sulfanium.

Molecular Properties

Compound Namephenyl-(4,4,4-trifluoro-3-hydroxy-3-phenylsulfanylbutylidene)sulfanium
PubChem CID135013381
Molecular FormulaC16H14F3OS2+
Molecular Weight343.42 g/mol
Exact Mass343.04
IUPAC Namephenyl-(4,4,4-trifluoro-3-hydroxy-3-phenylsulfanylbutylidene)sulfanium
SMILESOC(C/C=[S+]/c1ccccc1)(Sc1ccccc1)C(F)(F)F
InChIInChI=1S/C16H14F3OS2/c17-16(18,19)15(20,22-14-9-5-2-6-10-14)11-12-21-13-7-3-1-4-8-13/h1-10,12,20H,11H2/q+1
InChIKeyJTAZFFPXMYAJCY-UHFFFAOYSA-N
XLogP4.36
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

((2-Hydroxy-3-(phenylsulfanyl)propyl)sulfanyl)benzene
CID 12671306
1,2-Bis((4-fluorophenyl)thio)ethane
CID 12261865
Diphenyl(2,2,2-trifluoroethyl)sulfonium
CID 20802361
1,1,1-Trifluoro-4,4-bis(phenylthio)but-3-EN-2-one
CID 17389991
(2S)-1,1,1-trifluoro-3-(phenylsulfanyl)-2-propanol
CID 1481596
1,1,1,3,3,3-hexafluoro-2-[(S)-phenylsulfanyl-[(1S)-3,3,3-trifluoro-2-hydroxy-1-phenylsulfanyl-2-(trifluoromethyl)propyl]selanylmethyl]propan-2-ol
CID 15514696
1,1,1,3,3,3-hexafluoro-2-[(R)-phenylsulfanyl-[(1S)-3,3,3-trifluoro-2-hydroxy-1-phenylsulfanyl-2-(trifluoromethyl)propyl]selanylmethyl]propan-2-ol
CID 15514697
1,1,1-Trifluoro-4,4-bis(phenylsulfanyl)butane-2,2-diol
CID 24874147
(3,3-Difluoro-1-phenylsulfanylprop-2-enyl)sulfanylbenzene
CID 85814345
1-Fluoro-4-[3-(4-fluorophenyl)sulfanylpropylsulfanyl]benzene
CID 101896784
(1,1,1-Trifluoro-2-phenylsulfanylpent-4-en-2-yl)sulfanylbenzene
CID 134873922
2-[(S)-[(1R)-1-(disulfanyl)-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]selanyl-phenylsulfanylmethyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 134881956

Frequently Asked Questions

What is the IUPAC name of phenyl-(4,4,4-trifluoro-3-hydroxy-3-phenylsulfanylbutylidene)sulfanium?
The IUPAC name of phenyl-(4,4,4-trifluoro-3-hydroxy-3-phenylsulfanylbutylidene)sulfanium (CID 135013381) is phenyl-(4,4,4-trifluoro-3-hydroxy-3-phenylsulfanylbutylidene)sulfanium.
What is the SMILES notation for phenyl-(4,4,4-trifluoro-3-hydroxy-3-phenylsulfanylbutylidene)sulfanium?
The canonical SMILES for phenyl-(4,4,4-trifluoro-3-hydroxy-3-phenylsulfanylbutylidene)sulfanium is OC(C/C=[S+]/c1ccccc1)(Sc1ccccc1)C(F)(F)F.
What is the InChIKey of phenyl-(4,4,4-trifluoro-3-hydroxy-3-phenylsulfanylbutylidene)sulfanium?
The InChIKey is JTAZFFPXMYAJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3OS2/c17-16(18,19)15(20,22-14-9-5-2-6-10-14)11-12-21-13-7-3-1-4-8-13/h1-10,12,20H,11H2/q+1.
What are the key properties of phenyl-(4,4,4-trifluoro-3-hydroxy-3-phenylsulfanylbutylidene)sulfanium?
phenyl-(4,4,4-trifluoro-3-hydroxy-3-phenylsulfanylbutylidene)sulfanium has a molecular weight of 343.42 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-(4,4,4-trifluoro-3-hydroxy-3-phenylsulfanylbutylidene)sulfanium is sourced from PubChem (CID 135013381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).