(2S,3S)-4,4,4-trifluoro-3-phenyl-2-(2-thiophen-3-ylethynyl)butane-1,3-diol

C16H13F3O2S — CID 134960229

IUPAC(2S,3S)-4,4,4-trifluoro-3-phenyl-2-(2-thiophen-3-ylethynyl)butane-1,3-diol
SMILESOC[C@H](C#Cc1ccsc1)[C@](O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H13F3O2S/c17-16(18,19)15(21,13-4-2-1-3-5-13)14(10-20)7-6-12-8-9-22-11-12/h1-5,8-9,11,14,20-21H,10H2/t14-,15+/m0/s1
InChIKeyFKHJBPANBUBXDA-LSDHHAIUSA-N
MW326.34 g/mol
LogP3.16
Rot. Bonds3

About (2S,3S)-4,4,4-trifluoro-3-phenyl-2-(2-thiophen-3-ylethynyl)butane-1,3-diol

(2S,3S)-4,4,4-trifluoro-3-phenyl-2-(2-thiophen-3-ylethynyl)butane-1,3-diol (PubChem CID 134960229) has the molecular formula C16H13F3O2S and a molecular weight of 326.34 g/mol. Its IUPAC name is (2S,3S)-4,4,4-trifluoro-3-phenyl-2-(2-thiophen-3-ylethynyl)butane-1,3-diol.

Molecular Properties

Compound Name(2S,3S)-4,4,4-trifluoro-3-phenyl-2-(2-thiophen-3-ylethynyl)butane-1,3-diol
PubChem CID134960229
Molecular FormulaC16H13F3O2S
Molecular Weight326.34 g/mol
Exact Mass326.06
IUPAC Name(2S,3S)-4,4,4-trifluoro-3-phenyl-2-(2-thiophen-3-ylethynyl)butane-1,3-diol
SMILESOC[C@H](C#Cc1ccsc1)[C@](O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H13F3O2S/c17-16(18,19)15(21,13-4-2-1-3-5-13)14(10-20)7-6-12-8-9-22-11-12/h1-5,8-9,11,14,20-21H,10H2/t14-,15+/m0/s1
InChIKeyFKHJBPANBUBXDA-LSDHHAIUSA-N
XLogP3.16
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-4,4,4-trifluoro-3-phenyl-2-(2-thiophen-3-ylethynyl)butane-1,3-diol?
The IUPAC name of (2S,3S)-4,4,4-trifluoro-3-phenyl-2-(2-thiophen-3-ylethynyl)butane-1,3-diol (CID 134960229) is (2S,3S)-4,4,4-trifluoro-3-phenyl-2-(2-thiophen-3-ylethynyl)butane-1,3-diol.
What is the SMILES notation for (2S,3S)-4,4,4-trifluoro-3-phenyl-2-(2-thiophen-3-ylethynyl)butane-1,3-diol?
The canonical SMILES for (2S,3S)-4,4,4-trifluoro-3-phenyl-2-(2-thiophen-3-ylethynyl)butane-1,3-diol is OC[C@H](C#Cc1ccsc1)[C@](O)(c1ccccc1)C(F)(F)F.
What is the InChIKey of (2S,3S)-4,4,4-trifluoro-3-phenyl-2-(2-thiophen-3-ylethynyl)butane-1,3-diol?
The InChIKey is FKHJBPANBUBXDA-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H13F3O2S/c17-16(18,19)15(21,13-4-2-1-3-5-13)14(10-20)7-6-12-8-9-22-11-12/h1-5,8-9,11,14,20-21H,10H2/t14-,15+/m0/s1.
What are the key properties of (2S,3S)-4,4,4-trifluoro-3-phenyl-2-(2-thiophen-3-ylethynyl)butane-1,3-diol?
(2S,3S)-4,4,4-trifluoro-3-phenyl-2-(2-thiophen-3-ylethynyl)butane-1,3-diol has a molecular weight of 326.34 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-4,4,4-trifluoro-3-phenyl-2-(2-thiophen-3-ylethynyl)butane-1,3-diol is sourced from PubChem (CID 134960229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).