1-[5-(trifluoromethyl)-1H-imidazol-2-yl]ethanethiol

C6H7F3N2S — CID 130194909

IUPAC1-[5-(trifluoromethyl)-1H-imidazol-2-yl]ethanethiol
SMILESCC(S)c1ncc(C(F)(F)F)[nH]1
InChIInChI=1S/C6H7F3N2S/c1-3(12)5-10-2-4(11-5)6(7,8)9/h2-3,12H,1H3,(H,10,11)
InChIKeyMBJQXEMQTAXUPU-UHFFFAOYSA-N
MW196.20 g/mol
LogP2.42
Rot. Bonds1

About 1-[5-(trifluoromethyl)-1H-imidazol-2-yl]ethanethiol

1-[5-(trifluoromethyl)-1H-imidazol-2-yl]ethanethiol (PubChem CID 130194909) has the molecular formula C6H7F3N2S and a molecular weight of 196.20 g/mol. Its IUPAC name is 1-[5-(trifluoromethyl)-1H-imidazol-2-yl]ethanethiol.

Molecular Properties

Compound Name1-[5-(trifluoromethyl)-1H-imidazol-2-yl]ethanethiol
PubChem CID130194909
Molecular FormulaC6H7F3N2S
Molecular Weight196.20 g/mol
Exact Mass196.03
IUPAC Name1-[5-(trifluoromethyl)-1H-imidazol-2-yl]ethanethiol
SMILESCC(S)c1ncc(C(F)(F)F)[nH]1
InChIInChI=1S/C6H7F3N2S/c1-3(12)5-10-2-4(11-5)6(7,8)9/h2-3,12H,1H3,(H,10,11)
InChIKeyMBJQXEMQTAXUPU-UHFFFAOYSA-N
XLogP2.42
TPSA28.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 1-[5-(trifluoromethyl)-1H-imidazol-2-yl]ethanethiol?
The IUPAC name of 1-[5-(trifluoromethyl)-1H-imidazol-2-yl]ethanethiol (CID 130194909) is 1-[5-(trifluoromethyl)-1H-imidazol-2-yl]ethanethiol.
What is the SMILES notation for 1-[5-(trifluoromethyl)-1H-imidazol-2-yl]ethanethiol?
The canonical SMILES for 1-[5-(trifluoromethyl)-1H-imidazol-2-yl]ethanethiol is CC(S)c1ncc(C(F)(F)F)[nH]1.
What is the InChIKey of 1-[5-(trifluoromethyl)-1H-imidazol-2-yl]ethanethiol?
The InChIKey is MBJQXEMQTAXUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3N2S/c1-3(12)5-10-2-4(11-5)6(7,8)9/h2-3,12H,1H3,(H,10,11).
What are the key properties of 1-[5-(trifluoromethyl)-1H-imidazol-2-yl]ethanethiol?
1-[5-(trifluoromethyl)-1H-imidazol-2-yl]ethanethiol has a molecular weight of 196.20 g/mol, XLogP of 2.42, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(trifluoromethyl)-1H-imidazol-2-yl]ethanethiol is sourced from PubChem (CID 130194909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).