1-[(S)-thiophen-2-yl-[4-(trifluoromethylsulfanyl)phenyl]methyl]piperazine;dihydrochloride

C16H19Cl2F3N2S2 — CID 171291625

IUPAC1-[(S)-thiophen-2-yl-[4-(trifluoromethylsulfanyl)phenyl]methyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)(F)Sc1ccc([C@@H](c2cccs2)N2CCNCC2)cc1
InChIInChI=1S/C16H17F3N2S2.2ClH/c17-16(18,19)23-13-5-3-12(4-6-13)15(14-2-1-11-22-14)21-9-7-20-8-10-21;;/h1-6,11,15,20H,7-10H2;2*1H/t15-;;/m0../s1
InChIKeyWJJHFSYSOOEIGT-CKUXDGONSA-N
MW431.38 g/mol
LogP5.20
Rot. Bonds4

About 1-[(S)-thiophen-2-yl-[4-(trifluoromethylsulfanyl)phenyl]methyl]piperazine;dihydrochloride

1-[(S)-thiophen-2-yl-[4-(trifluoromethylsulfanyl)phenyl]methyl]piperazine;dihydrochloride (PubChem CID 171291625) has the molecular formula C16H19Cl2F3N2S2 and a molecular weight of 431.38 g/mol. Its IUPAC name is 1-[(S)-thiophen-2-yl-[4-(trifluoromethylsulfanyl)phenyl]methyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(S)-thiophen-2-yl-[4-(trifluoromethylsulfanyl)phenyl]methyl]piperazine;dihydrochloride
PubChem CID171291625
Molecular FormulaC16H19Cl2F3N2S2
Molecular Weight431.38 g/mol
Exact Mass430.03
IUPAC Name1-[(S)-thiophen-2-yl-[4-(trifluoromethylsulfanyl)phenyl]methyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)(F)Sc1ccc([C@@H](c2cccs2)N2CCNCC2)cc1
InChIInChI=1S/C16H17F3N2S2.2ClH/c17-16(18,19)23-13-5-3-12(4-6-13)15(14-2-1-11-22-14)21-9-7-20-8-10-21;;/h1-6,11,15,20H,7-10H2;2*1H/t15-;;/m0../s1
InChIKeyWJJHFSYSOOEIGT-CKUXDGONSA-N
XLogP5.20
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.38
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(R)-thiophen-2-yl-[4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
CID 171273194
1-[(S)-thiophen-3-yl-[4-(trifluoromethylsulfanyl)phenyl]methyl]piperazine
CID 171176572
1-[(R)-(4-chlorophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171281575
1-[(R)-(4-iodophenyl)-thiophen-2-ylmethyl]piperazine
CID 171276045
1-[(R)-thiophen-2-yl(thiophen-3-yl)methyl]piperazine;dihydrochloride
CID 171280742
1-[(R)-(4-phenylphenyl)-thiophen-2-ylmethyl]piperazine
CID 171279536
1-[(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]piperazine;hydrochloride
CID 171165322
1-[(S)-[3,5-bis(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine
CID 171174966
1-[(R)-[4-fluoro-3-(trifluoromethyl)phenyl]-thiophen-2-ylmethyl]piperazine
CID 171179028
1-[(S)-(3-fluorophenyl)-thiophen-2-ylmethyl]piperazine
CID 92754518
N,N-dimethyl-4-[piperazin-1-yl(thiophen-2-yl)methyl]aniline
CID 4988870
1-[(3-fluorophenyl)-thiophen-2-ylmethyl]piperazine
CID 3614145

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-thiophen-2-yl-[4-(trifluoromethylsulfanyl)phenyl]methyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(S)-thiophen-2-yl-[4-(trifluoromethylsulfanyl)phenyl]methyl]piperazine;dihydrochloride (CID 171291625) is 1-[(S)-thiophen-2-yl-[4-(trifluoromethylsulfanyl)phenyl]methyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(S)-thiophen-2-yl-[4-(trifluoromethylsulfanyl)phenyl]methyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(S)-thiophen-2-yl-[4-(trifluoromethylsulfanyl)phenyl]methyl]piperazine;dihydrochloride is Cl.Cl.FC(F)(F)Sc1ccc([C@@H](c2cccs2)N2CCNCC2)cc1.
What is the InChIKey of 1-[(S)-thiophen-2-yl-[4-(trifluoromethylsulfanyl)phenyl]methyl]piperazine;dihydrochloride?
The InChIKey is WJJHFSYSOOEIGT-CKUXDGONSA-N. The full InChI is InChI=1S/C16H17F3N2S2.2ClH/c17-16(18,19)23-13-5-3-12(4-6-13)15(14-2-1-11-22-14)21-9-7-20-8-10-21;;/h1-6,11,15,20H,7-10H2;2*1H/t15-;;/m0../s1.
What are the key properties of 1-[(S)-thiophen-2-yl-[4-(trifluoromethylsulfanyl)phenyl]methyl]piperazine;dihydrochloride?
1-[(S)-thiophen-2-yl-[4-(trifluoromethylsulfanyl)phenyl]methyl]piperazine;dihydrochloride has a molecular weight of 431.38 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-thiophen-2-yl-[4-(trifluoromethylsulfanyl)phenyl]methyl]piperazine;dihydrochloride is sourced from PubChem (CID 171291625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).