(1R)-1-[1-hydroxy-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethanethiol

C8H9F3NOS+ — CID 134172160

IUPAC(1R)-1-[1-hydroxy-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethanethiol
SMILESC[C@@H](S)c1ccc(C(F)(F)F)[n+](O)c1
InChIInChI=1S/C8H8F3NOS/c1-5(14)6-2-3-7(8(9,10)11)12(13)4-6/h2-5H,1H3,(H-,13,14)/p+1/t5-/m1/s1
InChIKeyZPQVMCXJYYVRKS-RXMQYKEDSA-O
MW224.23 g/mol
LogP2.22
Rot. Bonds1

About (1R)-1-[1-hydroxy-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethanethiol

(1R)-1-[1-hydroxy-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethanethiol (PubChem CID 134172160) has the molecular formula C8H9F3NOS+ and a molecular weight of 224.23 g/mol. Its IUPAC name is (1R)-1-[1-hydroxy-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethanethiol.

Molecular Properties

Compound Name(1R)-1-[1-hydroxy-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethanethiol
PubChem CID134172160
Molecular FormulaC8H9F3NOS+
Molecular Weight224.23 g/mol
Exact Mass224.04
IUPAC Name(1R)-1-[1-hydroxy-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethanethiol
SMILESC[C@@H](S)c1ccc(C(F)(F)F)[n+](O)c1
InChIInChI=1S/C8H8F3NOS/c1-5(14)6-2-3-7(8(9,10)11)12(13)4-6/h2-5H,1H3,(H-,13,14)/p+1/t5-/m1/s1
InChIKeyZPQVMCXJYYVRKS-RXMQYKEDSA-O
XLogP2.22
TPSA24.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[1-hydroxy-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethanethiol?
The IUPAC name of (1R)-1-[1-hydroxy-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethanethiol (CID 134172160) is (1R)-1-[1-hydroxy-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethanethiol.
What is the SMILES notation for (1R)-1-[1-hydroxy-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethanethiol?
The canonical SMILES for (1R)-1-[1-hydroxy-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethanethiol is C[C@@H](S)c1ccc(C(F)(F)F)[n+](O)c1.
What is the InChIKey of (1R)-1-[1-hydroxy-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethanethiol?
The InChIKey is ZPQVMCXJYYVRKS-RXMQYKEDSA-O. The full InChI is InChI=1S/C8H8F3NOS/c1-5(14)6-2-3-7(8(9,10)11)12(13)4-6/h2-5H,1H3,(H-,13,14)/p+1/t5-/m1/s1.
What are the key properties of (1R)-1-[1-hydroxy-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethanethiol?
(1R)-1-[1-hydroxy-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethanethiol has a molecular weight of 224.23 g/mol, XLogP of 2.22, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[1-hydroxy-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethanethiol is sourced from PubChem (CID 134172160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).