2,2,2-trifluoro-1-[4-(4-sulfanylphenyl)-2-pyridinyl]ethanol

C13H10F3NOS — CID 164878110

IUPAC2,2,2-trifluoro-1-[4-(4-sulfanylphenyl)-2-pyridinyl]ethanol
SMILESOC(c1cc(-c2ccc(S)cc2)ccn1)C(F)(F)F
InChIInChI=1S/C13H10F3NOS/c14-13(15,16)12(18)11-7-9(5-6-17-11)8-1-3-10(19)4-2-8/h1-7,12,18-19H
InChIKeyZRABCGNHQNMRQA-UHFFFAOYSA-N
MW285.29 g/mol
LogP3.63
Rot. Bonds2

About 2,2,2-trifluoro-1-[4-(4-sulfanylphenyl)-2-pyridinyl]ethanol

2,2,2-trifluoro-1-[4-(4-sulfanylphenyl)-2-pyridinyl]ethanol (PubChem CID 164878110) has the molecular formula C13H10F3NOS and a molecular weight of 285.29 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[4-(4-sulfanylphenyl)-2-pyridinyl]ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[4-(4-sulfanylphenyl)-2-pyridinyl]ethanol
PubChem CID164878110
Molecular FormulaC13H10F3NOS
Molecular Weight285.29 g/mol
Exact Mass285.04
IUPAC Name2,2,2-trifluoro-1-[4-(4-sulfanylphenyl)-2-pyridinyl]ethanol
SMILESOC(c1cc(-c2ccc(S)cc2)ccn1)C(F)(F)F
InChIInChI=1S/C13H10F3NOS/c14-13(15,16)12(18)11-7-9(5-6-17-11)8-1-3-10(19)4-2-8/h1-7,12,18-19H
InChIKeyZRABCGNHQNMRQA-UHFFFAOYSA-N
XLogP3.63
TPSA33.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[4-(4-sulfanylphenyl)-2-pyridinyl]ethanol?
The IUPAC name of 2,2,2-trifluoro-1-[4-(4-sulfanylphenyl)-2-pyridinyl]ethanol (CID 164878110) is 2,2,2-trifluoro-1-[4-(4-sulfanylphenyl)-2-pyridinyl]ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-[4-(4-sulfanylphenyl)-2-pyridinyl]ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-[4-(4-sulfanylphenyl)-2-pyridinyl]ethanol is OC(c1cc(-c2ccc(S)cc2)ccn1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[4-(4-sulfanylphenyl)-2-pyridinyl]ethanol?
The InChIKey is ZRABCGNHQNMRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NOS/c14-13(15,16)12(18)11-7-9(5-6-17-11)8-1-3-10(19)4-2-8/h1-7,12,18-19H.
What are the key properties of 2,2,2-trifluoro-1-[4-(4-sulfanylphenyl)-2-pyridinyl]ethanol?
2,2,2-trifluoro-1-[4-(4-sulfanylphenyl)-2-pyridinyl]ethanol has a molecular weight of 285.29 g/mol, XLogP of 3.63, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[4-(4-sulfanylphenyl)-2-pyridinyl]ethanol is sourced from PubChem (CID 164878110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).