1,1,1-trifluoro-3-(2-phenylethylsulfanyl)propane-2,2-diol

C11H13F3O2S — CID 44569912

IUPAC1,1,1-trifluoro-3-(2-phenylethylsulfanyl)propane-2,2-diol
SMILESOC(O)(CSCCc1ccccc1)C(F)(F)F
InChIInChI=1S/C11H13F3O2S/c12-11(13,14)10(15,16)8-17-7-6-9-4-2-1-3-5-9/h1-5,15-16H,6-8H2
InChIKeyWJMZDJFZWPVFBV-UHFFFAOYSA-N
MW266.28 g/mol
LogP2.21
Rot. Bonds5

About 1,1,1-trifluoro-3-(2-phenylethylsulfanyl)propane-2,2-diol

1,1,1-trifluoro-3-(2-phenylethylsulfanyl)propane-2,2-diol (PubChem CID 44569912) has the molecular formula C11H13F3O2S and a molecular weight of 266.28 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-(2-phenylethylsulfanyl)propane-2,2-diol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-(2-phenylethylsulfanyl)propane-2,2-diol
PubChem CID44569912
Molecular FormulaC11H13F3O2S
Molecular Weight266.28 g/mol
Exact Mass266.06
IUPAC Name1,1,1-trifluoro-3-(2-phenylethylsulfanyl)propane-2,2-diol
SMILESOC(O)(CSCCc1ccccc1)C(F)(F)F
InChIInChI=1S/C11H13F3O2S/c12-11(13,14)10(15,16)8-17-7-6-9-4-2-1-3-5-9/h1-5,15-16H,6-8H2
InChIKeyWJMZDJFZWPVFBV-UHFFFAOYSA-N
XLogP2.21
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.28
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-(2-phenylethylsulfanyl)propane-2,2-diol?
The IUPAC name of 1,1,1-trifluoro-3-(2-phenylethylsulfanyl)propane-2,2-diol (CID 44569912) is 1,1,1-trifluoro-3-(2-phenylethylsulfanyl)propane-2,2-diol.
What is the SMILES notation for 1,1,1-trifluoro-3-(2-phenylethylsulfanyl)propane-2,2-diol?
The canonical SMILES for 1,1,1-trifluoro-3-(2-phenylethylsulfanyl)propane-2,2-diol is OC(O)(CSCCc1ccccc1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-(2-phenylethylsulfanyl)propane-2,2-diol?
The InChIKey is WJMZDJFZWPVFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3O2S/c12-11(13,14)10(15,16)8-17-7-6-9-4-2-1-3-5-9/h1-5,15-16H,6-8H2.
What are the key properties of 1,1,1-trifluoro-3-(2-phenylethylsulfanyl)propane-2,2-diol?
1,1,1-trifluoro-3-(2-phenylethylsulfanyl)propane-2,2-diol has a molecular weight of 266.28 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-(2-phenylethylsulfanyl)propane-2,2-diol is sourced from PubChem (CID 44569912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).