2-(4-chlorobenzoyl)prop-2-enyl piperidine-1-carbodithioate

C16H18ClNOS2 — CID 138373868

IUPAC2-(4-chlorobenzoyl)prop-2-enyl piperidine-1-carbodithioate
SMILESC=C(CSC(=S)N1CCCCC1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H18ClNOS2/c1-12(15(19)13-5-7-14(17)8-6-13)11-21-16(20)18-9-3-2-4-10-18/h5-8H,1-4,9-11H2
InChIKeyIENRNXQIUSTCBU-UHFFFAOYSA-N
MW339.91 g/mol
LogP4.58
Rot. Bonds4

About 2-(4-chlorobenzoyl)prop-2-enyl piperidine-1-carbodithioate

2-(4-chlorobenzoyl)prop-2-enyl piperidine-1-carbodithioate (PubChem CID 138373868) has the molecular formula C16H18ClNOS2 and a molecular weight of 339.91 g/mol. Its IUPAC name is 2-(4-chlorobenzoyl)prop-2-enyl piperidine-1-carbodithioate.

Molecular Properties

Compound Name2-(4-chlorobenzoyl)prop-2-enyl piperidine-1-carbodithioate
PubChem CID138373868
Molecular FormulaC16H18ClNOS2
Molecular Weight339.91 g/mol
Exact Mass339.05
IUPAC Name2-(4-chlorobenzoyl)prop-2-enyl piperidine-1-carbodithioate
SMILESC=C(CSC(=S)N1CCCCC1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H18ClNOS2/c1-12(15(19)13-5-7-14(17)8-6-13)11-21-16(20)18-9-3-2-4-10-18/h5-8H,1-4,9-11H2
InChIKeyIENRNXQIUSTCBU-UHFFFAOYSA-N
XLogP4.58
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.91
LogP ≤ 54.58
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobenzoyl)prop-2-enyl piperidine-1-carbodithioate?
The IUPAC name of 2-(4-chlorobenzoyl)prop-2-enyl piperidine-1-carbodithioate (CID 138373868) is 2-(4-chlorobenzoyl)prop-2-enyl piperidine-1-carbodithioate.
What is the SMILES notation for 2-(4-chlorobenzoyl)prop-2-enyl piperidine-1-carbodithioate?
The canonical SMILES for 2-(4-chlorobenzoyl)prop-2-enyl piperidine-1-carbodithioate is C=C(CSC(=S)N1CCCCC1)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorobenzoyl)prop-2-enyl piperidine-1-carbodithioate?
The InChIKey is IENRNXQIUSTCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNOS2/c1-12(15(19)13-5-7-14(17)8-6-13)11-21-16(20)18-9-3-2-4-10-18/h5-8H,1-4,9-11H2.
What are the key properties of 2-(4-chlorobenzoyl)prop-2-enyl piperidine-1-carbodithioate?
2-(4-chlorobenzoyl)prop-2-enyl piperidine-1-carbodithioate has a molecular weight of 339.91 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobenzoyl)prop-2-enyl piperidine-1-carbodithioate is sourced from PubChem (CID 138373868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).