2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]prop-2-ene-1-thiol

C10H17F3N2S — CID 103073341

IUPAC2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]prop-2-ene-1-thiol
SMILESC=C(CS)CN1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C10H17F3N2S/c1-9(7-16)6-14-2-4-15(5-3-14)8-10(11,12)13/h16H,1-8H2
InChIKeyZDNYRYUHLIXQDA-UHFFFAOYSA-N
MW254.32 g/mol
LogP1.65
Rot. Bonds4

About 2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]prop-2-ene-1-thiol

2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]prop-2-ene-1-thiol (PubChem CID 103073341) has the molecular formula C10H17F3N2S and a molecular weight of 254.32 g/mol. Its IUPAC name is 2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]prop-2-ene-1-thiol.

Molecular Properties

Compound Name2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]prop-2-ene-1-thiol
PubChem CID103073341
Molecular FormulaC10H17F3N2S
Molecular Weight254.32 g/mol
Exact Mass254.11
IUPAC Name2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]prop-2-ene-1-thiol
SMILESC=C(CS)CN1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C10H17F3N2S/c1-9(7-16)6-14-2-4-15(5-3-14)8-10(11,12)13/h16H,1-8H2
InChIKeyZDNYRYUHLIXQDA-UHFFFAOYSA-N
XLogP1.65
TPSA6.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.32
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]prop-2-ene-1-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-(2,2,2-Trifluoroethyl)piperazin-1-yl]but-2-ene-1-thiol
CID 80026055
2-[[4-(2-Methylpropyl)piperazin-1-yl]methyl]prop-2-ene-1-thiol
CID 103073162
2-[[4-[2-(Dimethylamino)ethyl]piperazin-1-yl]methyl]prop-2-ene-1-thiol
CID 103073164
2-[(4-Methylpiperazin-1-yl)methyl]prop-2-ene-1-thiol
CID 103073210
2-[(4-Propylpiperazin-1-yl)methyl]prop-2-ene-1-thiol
CID 103073230
2-[(4-Ethylpiperazin-1-yl)methyl]prop-2-ene-1-thiol
CID 103073231

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]prop-2-ene-1-thiol?
The IUPAC name of 2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]prop-2-ene-1-thiol (CID 103073341) is 2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]prop-2-ene-1-thiol.
What is the SMILES notation for 2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]prop-2-ene-1-thiol?
The canonical SMILES for 2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]prop-2-ene-1-thiol is C=C(CS)CN1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]prop-2-ene-1-thiol?
The InChIKey is ZDNYRYUHLIXQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2S/c1-9(7-16)6-14-2-4-15(5-3-14)8-10(11,12)13/h16H,1-8H2.
What are the key properties of 2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]prop-2-ene-1-thiol?
2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]prop-2-ene-1-thiol has a molecular weight of 254.32 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]prop-2-ene-1-thiol is sourced from PubChem (CID 103073341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).