1-[3-(trifluoromethyl)piperazin-1-yl]ethanethiol

C7H13F3N2S — CID 155022215

IUPAC1-[3-(trifluoromethyl)piperazin-1-yl]ethanethiol
SMILESCC(S)N1CCNC(C(F)(F)F)C1
InChIInChI=1S/C7H13F3N2S/c1-5(13)12-3-2-11-6(4-12)7(8,9)10/h5-6,11,13H,2-4H2,1H3
InChIKeyOKOPYYXMUDQFRG-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.10
Rot. Bonds1

About 1-[3-(trifluoromethyl)piperazin-1-yl]ethanethiol

1-[3-(trifluoromethyl)piperazin-1-yl]ethanethiol (PubChem CID 155022215) has the molecular formula C7H13F3N2S and a molecular weight of 214.26 g/mol. Its IUPAC name is 1-[3-(trifluoromethyl)piperazin-1-yl]ethanethiol.

Molecular Properties

Compound Name1-[3-(trifluoromethyl)piperazin-1-yl]ethanethiol
PubChem CID155022215
Molecular FormulaC7H13F3N2S
Molecular Weight214.26 g/mol
Exact Mass214.08
IUPAC Name1-[3-(trifluoromethyl)piperazin-1-yl]ethanethiol
SMILESCC(S)N1CCNC(C(F)(F)F)C1
InChIInChI=1S/C7H13F3N2S/c1-5(13)12-3-2-11-6(4-12)7(8,9)10/h5-6,11,13H,2-4H2,1H3
InChIKeyOKOPYYXMUDQFRG-UHFFFAOYSA-N
XLogP1.10
TPSA15.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.10
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 1-[3-(trifluoromethyl)piperazin-1-yl]ethanethiol?
The IUPAC name of 1-[3-(trifluoromethyl)piperazin-1-yl]ethanethiol (CID 155022215) is 1-[3-(trifluoromethyl)piperazin-1-yl]ethanethiol.
What is the SMILES notation for 1-[3-(trifluoromethyl)piperazin-1-yl]ethanethiol?
The canonical SMILES for 1-[3-(trifluoromethyl)piperazin-1-yl]ethanethiol is CC(S)N1CCNC(C(F)(F)F)C1.
What is the InChIKey of 1-[3-(trifluoromethyl)piperazin-1-yl]ethanethiol?
The InChIKey is OKOPYYXMUDQFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F3N2S/c1-5(13)12-3-2-11-6(4-12)7(8,9)10/h5-6,11,13H,2-4H2,1H3.
What are the key properties of 1-[3-(trifluoromethyl)piperazin-1-yl]ethanethiol?
1-[3-(trifluoromethyl)piperazin-1-yl]ethanethiol has a molecular weight of 214.26 g/mol, XLogP of 1.10, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(trifluoromethyl)piperazin-1-yl]ethanethiol is sourced from PubChem (CID 155022215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).