1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanol

C8H8F3NOS — CID 139893291

IUPAC1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanol
SMILESCC(O)Sc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C8H8F3NOS/c1-5(13)14-7-3-2-6(4-12-7)8(9,10)11/h2-5,13H,1H3
InChIKeyINNNVIMJQJLJBE-UHFFFAOYSA-N
MW223.22 g/mol
LogP2.53
Rot. Bonds2

About 1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanol

1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanol (PubChem CID 139893291) has the molecular formula C8H8F3NOS and a molecular weight of 223.22 g/mol. Its IUPAC name is 1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanol.

Molecular Properties

Compound Name1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanol
PubChem CID139893291
Molecular FormulaC8H8F3NOS
Molecular Weight223.22 g/mol
Exact Mass223.03
IUPAC Name1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanol
SMILESCC(O)Sc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C8H8F3NOS/c1-5(13)14-7-3-2-6(4-12-7)8(9,10)11/h2-5,13H,1H3
InChIKeyINNNVIMJQJLJBE-UHFFFAOYSA-N
XLogP2.53
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.22
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanol?
The IUPAC name of 1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanol (CID 139893291) is 1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanol.
What is the SMILES notation for 1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanol?
The canonical SMILES for 1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanol is CC(O)Sc1ccc(C(F)(F)F)cn1.
What is the InChIKey of 1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanol?
The InChIKey is INNNVIMJQJLJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NOS/c1-5(13)14-7-3-2-6(4-12-7)8(9,10)11/h2-5,13H,1H3.
What are the key properties of 1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanol?
1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanol has a molecular weight of 223.22 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanol is sourced from PubChem (CID 139893291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).