1,1,1-trifluoro-4,4-bis(phenylsulfanyl)butane-2,2-diol

C16H15F3O2S2 — CID 24874147

IUPAC1,1,1-trifluoro-4,4-bis(phenylsulfanyl)butane-2,2-diol
SMILESOC(O)(CC(Sc1ccccc1)Sc1ccccc1)C(F)(F)F
InChIInChI=1S/C16H15F3O2S2/c17-16(18,19)15(20,21)11-14(22-12-7-3-1-4-8-12)23-13-9-5-2-6-10-13/h1-10,14,20-21H,11H2
InChIKeySSJWYLGTGGLKDF-UHFFFAOYSA-N
MW360.42 g/mol
LogP4.53
Rot. Bonds6

About 1,1,1-trifluoro-4,4-bis(phenylsulfanyl)butane-2,2-diol

1,1,1-trifluoro-4,4-bis(phenylsulfanyl)butane-2,2-diol (PubChem CID 24874147) has the molecular formula C16H15F3O2S2 and a molecular weight of 360.42 g/mol. Its IUPAC name is 1,1,1-trifluoro-4,4-bis(phenylsulfanyl)butane-2,2-diol.

Molecular Properties

Compound Name1,1,1-trifluoro-4,4-bis(phenylsulfanyl)butane-2,2-diol
PubChem CID24874147
Molecular FormulaC16H15F3O2S2
Molecular Weight360.42 g/mol
Exact Mass360.05
IUPAC Name1,1,1-trifluoro-4,4-bis(phenylsulfanyl)butane-2,2-diol
SMILESOC(O)(CC(Sc1ccccc1)Sc1ccccc1)C(F)(F)F
InChIInChI=1S/C16H15F3O2S2/c17-16(18,19)15(20,21)11-14(22-12-7-3-1-4-8-12)23-13-9-5-2-6-10-13/h1-10,14,20-21H,11H2
InChIKeySSJWYLGTGGLKDF-UHFFFAOYSA-N
XLogP4.53
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,2-Bis(phenylsulfanyl)acetic acid
CID 12353656
1,1,1-Trifluoro-4,4-bis(phenylthio)but-3-EN-2-one
CID 17389991
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
(3,3-Difluoro-1-phenylsulfanylprop-2-enyl)sulfanylbenzene
CID 85814345
(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
Phenyl-(4,4,4-trifluoro-3-hydroxy-3-phenylsulfanylbutylidene)sulfanium
CID 135013381
[1,1,1-Trifluoro-4,4-bis(phenylsulfanyl)butan-2-ylidene]oxidanium
CID 135013504
1,1,1-Trifluoro-2-methyl-3-(4-phenylsulfonylphenylthio)propan-2-ol
CID 19939306
Phenylsulfanylbenzene;2,2,2-trifluoroacetic acid
CID 23284291
3-[Bis(phenylsulfanyl)methyl]-4,4,4-trifluorobutanoic acid
CID 88769734

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4,4-bis(phenylsulfanyl)butane-2,2-diol?
The IUPAC name of 1,1,1-trifluoro-4,4-bis(phenylsulfanyl)butane-2,2-diol (CID 24874147) is 1,1,1-trifluoro-4,4-bis(phenylsulfanyl)butane-2,2-diol.
What is the SMILES notation for 1,1,1-trifluoro-4,4-bis(phenylsulfanyl)butane-2,2-diol?
The canonical SMILES for 1,1,1-trifluoro-4,4-bis(phenylsulfanyl)butane-2,2-diol is OC(O)(CC(Sc1ccccc1)Sc1ccccc1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4,4-bis(phenylsulfanyl)butane-2,2-diol?
The InChIKey is SSJWYLGTGGLKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3O2S2/c17-16(18,19)15(20,21)11-14(22-12-7-3-1-4-8-12)23-13-9-5-2-6-10-13/h1-10,14,20-21H,11H2.
What are the key properties of 1,1,1-trifluoro-4,4-bis(phenylsulfanyl)butane-2,2-diol?
1,1,1-trifluoro-4,4-bis(phenylsulfanyl)butane-2,2-diol has a molecular weight of 360.42 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4,4-bis(phenylsulfanyl)butane-2,2-diol is sourced from PubChem (CID 24874147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).