1-[(3S)-4-(2-methylpropyl)-3-(trifluoromethyl)piperazin-1-yl]ethanethiol

C11H21F3N2S — CID 176558261

IUPAC1-[(3S)-4-(2-methylpropyl)-3-(trifluoromethyl)piperazin-1-yl]ethanethiol
SMILESCC(C)CN1CCN(C(C)S)C[C@H]1C(F)(F)F
InChIInChI=1S/C11H21F3N2S/c1-8(2)6-16-5-4-15(9(3)17)7-10(16)11(12,13)14/h8-10,17H,4-7H2,1-3H3/t9?,10-/m0/s1
InChIKeyFQDYUTIWIKYKIN-AXDSSHIGSA-N
MW270.36 g/mol
LogP2.47
Rot. Bonds3

About 1-[(3S)-4-(2-methylpropyl)-3-(trifluoromethyl)piperazin-1-yl]ethanethiol

1-[(3S)-4-(2-methylpropyl)-3-(trifluoromethyl)piperazin-1-yl]ethanethiol (PubChem CID 176558261) has the molecular formula C11H21F3N2S and a molecular weight of 270.36 g/mol. Its IUPAC name is 1-[(3S)-4-(2-methylpropyl)-3-(trifluoromethyl)piperazin-1-yl]ethanethiol.

Molecular Properties

Compound Name1-[(3S)-4-(2-methylpropyl)-3-(trifluoromethyl)piperazin-1-yl]ethanethiol
PubChem CID176558261
Molecular FormulaC11H21F3N2S
Molecular Weight270.36 g/mol
Exact Mass270.14
IUPAC Name1-[(3S)-4-(2-methylpropyl)-3-(trifluoromethyl)piperazin-1-yl]ethanethiol
SMILESCC(C)CN1CCN(C(C)S)C[C@H]1C(F)(F)F
InChIInChI=1S/C11H21F3N2S/c1-8(2)6-16-5-4-15(9(3)17)7-10(16)11(12,13)14/h8-10,17H,4-7H2,1-3H3/t9?,10-/m0/s1
InChIKeyFQDYUTIWIKYKIN-AXDSSHIGSA-N
XLogP2.47
TPSA6.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 52.47
H-Bond Donors ≤ 51
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-[(3S)-4-(2-methylpropyl)-3-(trifluoromethyl)piperazin-1-yl]ethanethiol?
The IUPAC name of 1-[(3S)-4-(2-methylpropyl)-3-(trifluoromethyl)piperazin-1-yl]ethanethiol (CID 176558261) is 1-[(3S)-4-(2-methylpropyl)-3-(trifluoromethyl)piperazin-1-yl]ethanethiol.
What is the SMILES notation for 1-[(3S)-4-(2-methylpropyl)-3-(trifluoromethyl)piperazin-1-yl]ethanethiol?
The canonical SMILES for 1-[(3S)-4-(2-methylpropyl)-3-(trifluoromethyl)piperazin-1-yl]ethanethiol is CC(C)CN1CCN(C(C)S)C[C@H]1C(F)(F)F.
What is the InChIKey of 1-[(3S)-4-(2-methylpropyl)-3-(trifluoromethyl)piperazin-1-yl]ethanethiol?
The InChIKey is FQDYUTIWIKYKIN-AXDSSHIGSA-N. The full InChI is InChI=1S/C11H21F3N2S/c1-8(2)6-16-5-4-15(9(3)17)7-10(16)11(12,13)14/h8-10,17H,4-7H2,1-3H3/t9?,10-/m0/s1.
What are the key properties of 1-[(3S)-4-(2-methylpropyl)-3-(trifluoromethyl)piperazin-1-yl]ethanethiol?
1-[(3S)-4-(2-methylpropyl)-3-(trifluoromethyl)piperazin-1-yl]ethanethiol has a molecular weight of 270.36 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-4-(2-methylpropyl)-3-(trifluoromethyl)piperazin-1-yl]ethanethiol is sourced from PubChem (CID 176558261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).