1-[(1S)-1-(5-chlorothiophen-2-yl)-3-methylbut-3-enyl]piperazine

C13H19ClN2S — CID 171274388

IUPAC1-[(1S)-1-(5-chlorothiophen-2-yl)-3-methylbut-3-enyl]piperazine
SMILESC=C(C)C[C@@H](c1ccc(Cl)s1)N1CCNCC1
InChIInChI=1S/C13H19ClN2S/c1-10(2)9-11(12-3-4-13(14)17-12)16-7-5-15-6-8-16/h3-4,11,15H,1,5-9H2,2H3/t11-/m0/s1
InChIKeyRYXZCZQFSILUAB-NSHDSACASA-N
MW270.83 g/mol
LogP3.31
Rot. Bonds4

About 1-[(1S)-1-(5-chlorothiophen-2-yl)-3-methylbut-3-enyl]piperazine

1-[(1S)-1-(5-chlorothiophen-2-yl)-3-methylbut-3-enyl]piperazine (PubChem CID 171274388) has the molecular formula C13H19ClN2S and a molecular weight of 270.83 g/mol. Its IUPAC name is 1-[(1S)-1-(5-chlorothiophen-2-yl)-3-methylbut-3-enyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(5-chlorothiophen-2-yl)-3-methylbut-3-enyl]piperazine
PubChem CID171274388
Molecular FormulaC13H19ClN2S
Molecular Weight270.83 g/mol
Exact Mass270.10
IUPAC Name1-[(1S)-1-(5-chlorothiophen-2-yl)-3-methylbut-3-enyl]piperazine
SMILESC=C(C)C[C@@H](c1ccc(Cl)s1)N1CCNCC1
InChIInChI=1S/C13H19ClN2S/c1-10(2)9-11(12-3-4-13(14)17-12)16-7-5-15-6-8-16/h3-4,11,15H,1,5-9H2,2H3/t11-/m0/s1
InChIKeyRYXZCZQFSILUAB-NSHDSACASA-N
XLogP3.31
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.83
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(5-chlorothiophen-2-yl)propyl]piperazine
CID 82294535
1-[(1S)-1-(5-chlorothiophen-2-yl)-2-fluoroethyl]piperazine
CID 131442620
1-[(1S)-3-methyl-1-(5-nitrothiophen-2-yl)but-3-enyl]piperazine;dihydrochloride
CID 171284468
1-[(1R)-1-(5-chlorothiophen-2-yl)pentyl]piperazine
CID 171307470
1-[(1R)-1-(4-chlorophenyl)-3-methylbut-3-enyl]piperazine
CID 171294206
(3S)-3-(5-chlorothiophen-2-yl)-3-piperazin-1-ylpropanenitrile
CID 131464703
1-[(1R)-1-(4-chlorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171294207
1-[(1R)-1-(5-chlorothiophen-2-yl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171303413
1-[1-(5-chlorothiophen-2-yl)ethyl]piperazine
CID 61057830
1-[(1S)-1-(3,5-dichlorophenyl)-3-methylbut-3-enyl]piperazine
CID 171275793
1-[(1R)-1-(3,6-dichloro-2-fluorophenyl)-3-methylbut-3-enyl]piperazine
CID 171296413
1-[(1S)-1-(4-fluorophenyl)-3-methylbut-3-enyl]piperazine
CID 171273254

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(5-chlorothiophen-2-yl)-3-methylbut-3-enyl]piperazine?
The IUPAC name of 1-[(1S)-1-(5-chlorothiophen-2-yl)-3-methylbut-3-enyl]piperazine (CID 171274388) is 1-[(1S)-1-(5-chlorothiophen-2-yl)-3-methylbut-3-enyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(5-chlorothiophen-2-yl)-3-methylbut-3-enyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(5-chlorothiophen-2-yl)-3-methylbut-3-enyl]piperazine is C=C(C)C[C@@H](c1ccc(Cl)s1)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(5-chlorothiophen-2-yl)-3-methylbut-3-enyl]piperazine?
The InChIKey is RYXZCZQFSILUAB-NSHDSACASA-N. The full InChI is InChI=1S/C13H19ClN2S/c1-10(2)9-11(12-3-4-13(14)17-12)16-7-5-15-6-8-16/h3-4,11,15H,1,5-9H2,2H3/t11-/m0/s1.
What are the key properties of 1-[(1S)-1-(5-chlorothiophen-2-yl)-3-methylbut-3-enyl]piperazine?
1-[(1S)-1-(5-chlorothiophen-2-yl)-3-methylbut-3-enyl]piperazine has a molecular weight of 270.83 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(5-chlorothiophen-2-yl)-3-methylbut-3-enyl]piperazine is sourced from PubChem (CID 171274388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).