5-[4-(2-piperidin-1-ylethoxy)phenyl]dithiole-3-thione;hydrochloride

C16H20ClNOS3 — CID 46837995

IUPAC5-[4-(2-piperidin-1-ylethoxy)phenyl]dithiole-3-thione;hydrochloride
SMILESCl.S=c1cc(-c2ccc(OCCN3CCCCC3)cc2)ss1
InChIInChI=1S/C16H19NOS3.ClH/c19-16-12-15(20-21-16)13-4-6-14(7-5-13)18-11-10-17-8-2-1-3-9-17;/h4-7,12H,1-3,8-11H2;1H
InChIKeyBADYXEPXYYQALV-UHFFFAOYSA-N
MW374.00 g/mol
LogP5.49
Rot. Bonds5

About 5-[4-(2-piperidin-1-ylethoxy)phenyl]dithiole-3-thione;hydrochloride

5-[4-(2-piperidin-1-ylethoxy)phenyl]dithiole-3-thione;hydrochloride (PubChem CID 46837995) has the molecular formula C16H20ClNOS3 and a molecular weight of 374.00 g/mol. Its IUPAC name is 5-[4-(2-piperidin-1-ylethoxy)phenyl]dithiole-3-thione;hydrochloride.

Molecular Properties

Compound Name5-[4-(2-piperidin-1-ylethoxy)phenyl]dithiole-3-thione;hydrochloride
PubChem CID46837995
Molecular FormulaC16H20ClNOS3
Molecular Weight374.00 g/mol
Exact Mass373.04
IUPAC Name5-[4-(2-piperidin-1-ylethoxy)phenyl]dithiole-3-thione;hydrochloride
SMILESCl.S=c1cc(-c2ccc(OCCN3CCCCC3)cc2)ss1
InChIInChI=1S/C16H19NOS3.ClH/c19-16-12-15(20-21-16)13-4-6-14(7-5-13)18-11-10-17-8-2-1-3-9-17;/h4-7,12H,1-3,8-11H2;1H
InChIKeyBADYXEPXYYQALV-UHFFFAOYSA-N
XLogP5.49
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.00
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[4-(2-piperidin-1-ylethoxy)phenyl]dithiole-3-thione;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(4-phenylphenoxy)ethyl]piperidine
CID 58483683
1-[2-(4-propoxyphenoxy)ethyl]piperidine;hydrochloride
CID 3030633
1-[2-(4-methoxyphenoxy)ethyl]azepane
CID 888209
2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-7-ol
CID 21182904
[4-[2-(azepan-1-yl)ethoxy]phenyl]methanol;hydrochloride
CID 78358370
4-[4-(2-piperidin-1-ylethoxy)phenyl]benzoic acid
CID 19085087
potassium trifluoro-[4-(2-piperidin-1-ylethoxy)phenyl]boranuide
CID 63677681
1-[2-(4-ethoxyphenoxy)ethyl]pyrrolidine
CID 803619
1-[2-(4-ethylphenoxy)ethyl]piperidine
CID 867198
1-[2-(3-phenylphenoxy)ethyl]piperidine
CID 58483782
1-[2-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]cyclopropyl]phenoxy]ethyl]pyrrolidine;dihydrochloride
CID 70394734
1-[3-(4-phenylphenoxy)propyl]piperidine
CID 56683751

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-piperidin-1-ylethoxy)phenyl]dithiole-3-thione;hydrochloride?
The IUPAC name of 5-[4-(2-piperidin-1-ylethoxy)phenyl]dithiole-3-thione;hydrochloride (CID 46837995) is 5-[4-(2-piperidin-1-ylethoxy)phenyl]dithiole-3-thione;hydrochloride.
What is the SMILES notation for 5-[4-(2-piperidin-1-ylethoxy)phenyl]dithiole-3-thione;hydrochloride?
The canonical SMILES for 5-[4-(2-piperidin-1-ylethoxy)phenyl]dithiole-3-thione;hydrochloride is Cl.S=c1cc(-c2ccc(OCCN3CCCCC3)cc2)ss1.
What is the InChIKey of 5-[4-(2-piperidin-1-ylethoxy)phenyl]dithiole-3-thione;hydrochloride?
The InChIKey is BADYXEPXYYQALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NOS3.ClH/c19-16-12-15(20-21-16)13-4-6-14(7-5-13)18-11-10-17-8-2-1-3-9-17;/h4-7,12H,1-3,8-11H2;1H.
What are the key properties of 5-[4-(2-piperidin-1-ylethoxy)phenyl]dithiole-3-thione;hydrochloride?
5-[4-(2-piperidin-1-ylethoxy)phenyl]dithiole-3-thione;hydrochloride has a molecular weight of 374.00 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-piperidin-1-ylethoxy)phenyl]dithiole-3-thione;hydrochloride is sourced from PubChem (CID 46837995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).