1-(4,4-dithiophen-2-ylbut-3-enyl)piperidine-3-carboxylic acid;hydrochloride

C18H22ClNO2S2 — CID 45260223

IUPAC1-(4,4-dithiophen-2-ylbut-3-enyl)piperidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCCN(CCC=C(c2cccs2)c2cccs2)C1
InChIInChI=1S/C18H21NO2S2.ClH/c20-18(21)14-5-1-9-19(13-14)10-2-6-15(16-7-3-11-22-16)17-8-4-12-23-17;/h3-4,6-8,11-12,14H,1-2,5,9-10,13H2,(H,20,21);1H
InChIKeyGUASBVKRAXOVBB-UHFFFAOYSA-N
MW383.97 g/mol
LogP4.85
Rot. Bonds6

About 1-(4,4-dithiophen-2-ylbut-3-enyl)piperidine-3-carboxylic acid;hydrochloride

1-(4,4-dithiophen-2-ylbut-3-enyl)piperidine-3-carboxylic acid;hydrochloride (PubChem CID 45260223) has the molecular formula C18H22ClNO2S2 and a molecular weight of 383.97 g/mol. Its IUPAC name is 1-(4,4-dithiophen-2-ylbut-3-enyl)piperidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-(4,4-dithiophen-2-ylbut-3-enyl)piperidine-3-carboxylic acid;hydrochloride
PubChem CID45260223
Molecular FormulaC18H22ClNO2S2
Molecular Weight383.97 g/mol
Exact Mass383.08
IUPAC Name1-(4,4-dithiophen-2-ylbut-3-enyl)piperidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCCN(CCC=C(c2cccs2)c2cccs2)C1
InChIInChI=1S/C18H21NO2S2.ClH/c20-18(21)14-5-1-9-19(13-14)10-2-6-15(16-7-3-11-22-16)17-8-4-12-23-17;/h3-4,6-8,11-12,14H,1-2,5,9-10,13H2,(H,20,21);1H
InChIKeyGUASBVKRAXOVBB-UHFFFAOYSA-N
XLogP4.85
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.97
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dithiophen-2-ylbut-3-enyl)piperidine-3-carboxylic acid;hydrochloride?
The IUPAC name of 1-(4,4-dithiophen-2-ylbut-3-enyl)piperidine-3-carboxylic acid;hydrochloride (CID 45260223) is 1-(4,4-dithiophen-2-ylbut-3-enyl)piperidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-(4,4-dithiophen-2-ylbut-3-enyl)piperidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for 1-(4,4-dithiophen-2-ylbut-3-enyl)piperidine-3-carboxylic acid;hydrochloride is Cl.O=C(O)C1CCCN(CCC=C(c2cccs2)c2cccs2)C1.
What is the InChIKey of 1-(4,4-dithiophen-2-ylbut-3-enyl)piperidine-3-carboxylic acid;hydrochloride?
The InChIKey is GUASBVKRAXOVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2S2.ClH/c20-18(21)14-5-1-9-19(13-14)10-2-6-15(16-7-3-11-22-16)17-8-4-12-23-17;/h3-4,6-8,11-12,14H,1-2,5,9-10,13H2,(H,20,21);1H.
What are the key properties of 1-(4,4-dithiophen-2-ylbut-3-enyl)piperidine-3-carboxylic acid;hydrochloride?
1-(4,4-dithiophen-2-ylbut-3-enyl)piperidine-3-carboxylic acid;hydrochloride has a molecular weight of 383.97 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dithiophen-2-ylbut-3-enyl)piperidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 45260223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).