methyl (E)-2-(4-chlorophenyl)-3-piperidin-1-ylprop-2-enedithioate

C15H18ClNS2 — CID 5362938

IUPACmethyl (E)-2-(4-chlorophenyl)-3-piperidin-1-ylprop-2-enedithioate
SMILESCSC(=S)/C(=C/N1CCCCC1)c1ccc(Cl)cc1
InChIInChI=1S/C15H18ClNS2/c1-19-15(18)14(11-17-9-3-2-4-10-17)12-5-7-13(16)8-6-12/h5-8,11H,2-4,9-10H2,1H3/b14-11+
InChIKeyCZMPCIHEAWTJIQ-SDNWHVSQSA-N
MW311.90 g/mol
LogP4.86
Rot. Bonds3

About methyl (E)-2-(4-chlorophenyl)-3-piperidin-1-ylprop-2-enedithioate

methyl (E)-2-(4-chlorophenyl)-3-piperidin-1-ylprop-2-enedithioate (PubChem CID 5362938) has the molecular formula C15H18ClNS2 and a molecular weight of 311.90 g/mol. Its IUPAC name is methyl (E)-2-(4-chlorophenyl)-3-piperidin-1-ylprop-2-enedithioate.

Molecular Properties

Compound Namemethyl (E)-2-(4-chlorophenyl)-3-piperidin-1-ylprop-2-enedithioate
PubChem CID5362938
Molecular FormulaC15H18ClNS2
Molecular Weight311.90 g/mol
Exact Mass311.06
IUPAC Namemethyl (E)-2-(4-chlorophenyl)-3-piperidin-1-ylprop-2-enedithioate
SMILESCSC(=S)/C(=C/N1CCCCC1)c1ccc(Cl)cc1
InChIInChI=1S/C15H18ClNS2/c1-19-15(18)14(11-17-9-3-2-4-10-17)12-5-7-13(16)8-6-12/h5-8,11H,2-4,9-10H2,1H3/b14-11+
InChIKeyCZMPCIHEAWTJIQ-SDNWHVSQSA-N
XLogP4.86
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.90
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl (E)-2-(4-chlorophenyl)-3-piperidin-1-ylprop-2-enedithioate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-(4-chlorophenyl)-3-piperidin-1-ylprop-2-enedithioate?
The IUPAC name of methyl (E)-2-(4-chlorophenyl)-3-piperidin-1-ylprop-2-enedithioate (CID 5362938) is methyl (E)-2-(4-chlorophenyl)-3-piperidin-1-ylprop-2-enedithioate.
What is the SMILES notation for methyl (E)-2-(4-chlorophenyl)-3-piperidin-1-ylprop-2-enedithioate?
The canonical SMILES for methyl (E)-2-(4-chlorophenyl)-3-piperidin-1-ylprop-2-enedithioate is CSC(=S)/C(=C/N1CCCCC1)c1ccc(Cl)cc1.
What is the InChIKey of methyl (E)-2-(4-chlorophenyl)-3-piperidin-1-ylprop-2-enedithioate?
The InChIKey is CZMPCIHEAWTJIQ-SDNWHVSQSA-N. The full InChI is InChI=1S/C15H18ClNS2/c1-19-15(18)14(11-17-9-3-2-4-10-17)12-5-7-13(16)8-6-12/h5-8,11H,2-4,9-10H2,1H3/b14-11+.
What are the key properties of methyl (E)-2-(4-chlorophenyl)-3-piperidin-1-ylprop-2-enedithioate?
methyl (E)-2-(4-chlorophenyl)-3-piperidin-1-ylprop-2-enedithioate has a molecular weight of 311.90 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-(4-chlorophenyl)-3-piperidin-1-ylprop-2-enedithioate is sourced from PubChem (CID 5362938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).