[2-(4-chlorophenyl)-2-oxoethyl] piperidine-1-carbodithioate

C14H16ClNOS2 — CID 836923

IUPAC[2-(4-chlorophenyl)-2-oxoethyl] piperidine-1-carbodithioate
SMILESO=C(CSC(=S)N1CCCCC1)c1ccc(Cl)cc1
InChIInChI=1S/C14H16ClNOS2/c15-12-6-4-11(5-7-12)13(17)10-19-14(18)16-8-2-1-3-9-16/h4-7H,1-3,8-10H2
InChIKeyIOZKIOZIBLUPQD-UHFFFAOYSA-N
MW313.87 g/mol
LogP4.03
Rot. Bonds3

About [2-(4-chlorophenyl)-2-oxoethyl] piperidine-1-carbodithioate

[2-(4-chlorophenyl)-2-oxoethyl] piperidine-1-carbodithioate (PubChem CID 836923) has the molecular formula C14H16ClNOS2 and a molecular weight of 313.87 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-oxoethyl] piperidine-1-carbodithioate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-2-oxoethyl] piperidine-1-carbodithioate
PubChem CID836923
Molecular FormulaC14H16ClNOS2
Molecular Weight313.87 g/mol
Exact Mass313.04
IUPAC Name[2-(4-chlorophenyl)-2-oxoethyl] piperidine-1-carbodithioate
SMILESO=C(CSC(=S)N1CCCCC1)c1ccc(Cl)cc1
InChIInChI=1S/C14H16ClNOS2/c15-12-6-4-11(5-7-12)13(17)10-19-14(18)16-8-2-1-3-9-16/h4-7H,1-3,8-10H2
InChIKeyIOZKIOZIBLUPQD-UHFFFAOYSA-N
XLogP4.03
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.87
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] piperidine-1-carbodithioate?
The IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] piperidine-1-carbodithioate (CID 836923) is [2-(4-chlorophenyl)-2-oxoethyl] piperidine-1-carbodithioate.
What is the SMILES notation for [2-(4-chlorophenyl)-2-oxoethyl] piperidine-1-carbodithioate?
The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl] piperidine-1-carbodithioate is O=C(CSC(=S)N1CCCCC1)c1ccc(Cl)cc1.
What is the InChIKey of [2-(4-chlorophenyl)-2-oxoethyl] piperidine-1-carbodithioate?
The InChIKey is IOZKIOZIBLUPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNOS2/c15-12-6-4-11(5-7-12)13(17)10-19-14(18)16-8-2-1-3-9-16/h4-7H,1-3,8-10H2.
What are the key properties of [2-(4-chlorophenyl)-2-oxoethyl] piperidine-1-carbodithioate?
[2-(4-chlorophenyl)-2-oxoethyl] piperidine-1-carbodithioate has a molecular weight of 313.87 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-2-oxoethyl] piperidine-1-carbodithioate is sourced from PubChem (CID 836923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).