1-[2-(trifluoromethyl)-3,4-dihydroazocin-7-yl]ethanethiol

C10H12F3NS — CID 163646818

IUPAC1-[2-(trifluoromethyl)-3,4-dihydroazocin-7-yl]ethanethiol
SMILESCC(S)C1=C/N=C(/C(F)(F)F)CCC=C1
InChIInChI=1S/C10H12F3NS/c1-7(15)8-4-2-3-5-9(14-6-8)10(11,12)13/h2,4,6-7,15H,3,5H2,1H3/b4-2?,8-6?,14-9+
InChIKeyIIXVAPQLJRLKMD-OWYARZQNSA-N
MW235.27 g/mol
LogP3.54
Rot. Bonds1

About 1-[2-(trifluoromethyl)-3,4-dihydroazocin-7-yl]ethanethiol

1-[2-(trifluoromethyl)-3,4-dihydroazocin-7-yl]ethanethiol (PubChem CID 163646818) has the molecular formula C10H12F3NS and a molecular weight of 235.27 g/mol. Its IUPAC name is 1-[2-(trifluoromethyl)-3,4-dihydroazocin-7-yl]ethanethiol.

Molecular Properties

Compound Name1-[2-(trifluoromethyl)-3,4-dihydroazocin-7-yl]ethanethiol
PubChem CID163646818
Molecular FormulaC10H12F3NS
Molecular Weight235.27 g/mol
Exact Mass235.06
IUPAC Name1-[2-(trifluoromethyl)-3,4-dihydroazocin-7-yl]ethanethiol
SMILESCC(S)C1=C/N=C(/C(F)(F)F)CCC=C1
InChIInChI=1S/C10H12F3NS/c1-7(15)8-4-2-3-5-9(14-6-8)10(11,12)13/h2,4,6-7,15H,3,5H2,1H3/b4-2?,8-6?,14-9+
InChIKeyIIXVAPQLJRLKMD-OWYARZQNSA-N
XLogP3.54
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.27
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5,7-Dimethyl-2-(trifluoromethyl)-3,4-dihydroazocine
CID 154499412
(5Z,7E)-2-methyl-7-(trifluoromethyl)-3,4-dihydroazocine
CID 171493464
(7-Methyl-6-methylideneazepin-3-yl)methanethiol
CID 91136918
2-(2-prop-1-en-2-yl-3H-azepin-5-yl)ethanethiol
CID 130239483

Frequently Asked Questions

What is the IUPAC name of 1-[2-(trifluoromethyl)-3,4-dihydroazocin-7-yl]ethanethiol?
The IUPAC name of 1-[2-(trifluoromethyl)-3,4-dihydroazocin-7-yl]ethanethiol (CID 163646818) is 1-[2-(trifluoromethyl)-3,4-dihydroazocin-7-yl]ethanethiol.
What is the SMILES notation for 1-[2-(trifluoromethyl)-3,4-dihydroazocin-7-yl]ethanethiol?
The canonical SMILES for 1-[2-(trifluoromethyl)-3,4-dihydroazocin-7-yl]ethanethiol is CC(S)C1=C/N=C(/C(F)(F)F)CCC=C1.
What is the InChIKey of 1-[2-(trifluoromethyl)-3,4-dihydroazocin-7-yl]ethanethiol?
The InChIKey is IIXVAPQLJRLKMD-OWYARZQNSA-N. The full InChI is InChI=1S/C10H12F3NS/c1-7(15)8-4-2-3-5-9(14-6-8)10(11,12)13/h2,4,6-7,15H,3,5H2,1H3/b4-2?,8-6?,14-9+.
What are the key properties of 1-[2-(trifluoromethyl)-3,4-dihydroazocin-7-yl]ethanethiol?
1-[2-(trifluoromethyl)-3,4-dihydroazocin-7-yl]ethanethiol has a molecular weight of 235.27 g/mol, XLogP of 3.54, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(trifluoromethyl)-3,4-dihydroazocin-7-yl]ethanethiol is sourced from PubChem (CID 163646818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).