1-[(1R)-1-(3-chlorothiophen-2-yl)but-3-enyl]piperazine;dihydrochloride

C12H19Cl3N2S — CID 171288856

IUPAC1-[(1R)-1-(3-chlorothiophen-2-yl)but-3-enyl]piperazine;dihydrochloride
SMILESC=CC[C@H](c1sccc1Cl)N1CCNCC1.Cl.Cl
InChIInChI=1S/C12H17ClN2S.2ClH/c1-2-3-11(12-10(13)4-9-16-12)15-7-5-14-6-8-15;;/h2,4,9,11,14H,1,3,5-8H2;2*1H/t11-;;/m1../s1
InChIKeyXHHCJDYKIDBVKS-NVJADKKVSA-N
MW329.72 g/mol
LogP3.77
Rot. Bonds4

About 1-[(1R)-1-(3-chlorothiophen-2-yl)but-3-enyl]piperazine;dihydrochloride

1-[(1R)-1-(3-chlorothiophen-2-yl)but-3-enyl]piperazine;dihydrochloride (PubChem CID 171288856) has the molecular formula C12H19Cl3N2S and a molecular weight of 329.72 g/mol. Its IUPAC name is 1-[(1R)-1-(3-chlorothiophen-2-yl)but-3-enyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-(3-chlorothiophen-2-yl)but-3-enyl]piperazine;dihydrochloride
PubChem CID171288856
Molecular FormulaC12H19Cl3N2S
Molecular Weight329.72 g/mol
Exact Mass328.03
IUPAC Name1-[(1R)-1-(3-chlorothiophen-2-yl)but-3-enyl]piperazine;dihydrochloride
SMILESC=CC[C@H](c1sccc1Cl)N1CCNCC1.Cl.Cl
InChIInChI=1S/C12H17ClN2S.2ClH/c1-2-3-11(12-10(13)4-9-16-12)15-7-5-14-6-8-15;;/h2,4,9,11,14H,1,3,5-8H2;2*1H/t11-;;/m1../s1
InChIKeyXHHCJDYKIDBVKS-NVJADKKVSA-N
XLogP3.77
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.72
LogP ≤ 53.77
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-[(1S)-1-(3-chlorothiophen-2-yl)-2-cyclopropylethyl]piperazine;dihydrochloride
CID 171276249
1-[(1R)-1-(3-chlorothiophen-2-yl)butyl]piperazine
CID 171288871
1-[(1R)-1-(3,6-dichloro-2-fluorophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171296396
1-[(1R)-1-(2-chlorophenyl)but-3-enyl]piperazine
CID 171294077
1-[(1S)-1-(2,3-dichlorophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171277288
1-[(1R)-1-(3,4-dichlorophenyl)but-3-enyl]piperazine
CID 171287548
4-chloro-2-[(1S)-1-piperazin-1-ylbut-3-enyl]aniline;dihydrochloride
CID 171282867
1-[(1S)-1-(2-chloro-4-fluorophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171277022
1-[(1S)-1-(3-bromothiophen-2-yl)pent-4-enyl]piperazine;dihydrochloride
CID 171281061
2-chloro-6-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171290078
1-[(1S)-1-(2-chloro-3-pyridinyl)but-3-enyl]piperazine;dihydrochloride
CID 171273130
1-[(1R)-1-(2-chloro-4-fluorophenyl)but-3-enyl]piperazine
CID 171169563

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(3-chlorothiophen-2-yl)but-3-enyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-1-(3-chlorothiophen-2-yl)but-3-enyl]piperazine;dihydrochloride (CID 171288856) is 1-[(1R)-1-(3-chlorothiophen-2-yl)but-3-enyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-1-(3-chlorothiophen-2-yl)but-3-enyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-1-(3-chlorothiophen-2-yl)but-3-enyl]piperazine;dihydrochloride is C=CC[C@H](c1sccc1Cl)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1R)-1-(3-chlorothiophen-2-yl)but-3-enyl]piperazine;dihydrochloride?
The InChIKey is XHHCJDYKIDBVKS-NVJADKKVSA-N. The full InChI is InChI=1S/C12H17ClN2S.2ClH/c1-2-3-11(12-10(13)4-9-16-12)15-7-5-14-6-8-15;;/h2,4,9,11,14H,1,3,5-8H2;2*1H/t11-;;/m1../s1.
What are the key properties of 1-[(1R)-1-(3-chlorothiophen-2-yl)but-3-enyl]piperazine;dihydrochloride?
1-[(1R)-1-(3-chlorothiophen-2-yl)but-3-enyl]piperazine;dihydrochloride has a molecular weight of 329.72 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(3-chlorothiophen-2-yl)but-3-enyl]piperazine;dihydrochloride is sourced from PubChem (CID 171288856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).