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

C14H16BrNOS2 — CID 14143497

IUPAC[2-(4-bromophenyl)-2-oxoethyl] piperidine-1-carbodithioate
SMILESO=C(CSC(=S)N1CCCCC1)c1ccc(Br)cc1
InChIInChI=1S/C14H16BrNOS2/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
InChIKeyLTYFCFCWFLBTKJ-UHFFFAOYSA-N
MW358.33 g/mol
LogP4.14
Rot. Bonds3

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

[2-(4-bromophenyl)-2-oxoethyl] piperidine-1-carbodithioate (PubChem CID 14143497) has the molecular formula C14H16BrNOS2 and a molecular weight of 358.33 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] piperidine-1-carbodithioate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] piperidine-1-carbodithioate
PubChem CID14143497
Molecular FormulaC14H16BrNOS2
Molecular Weight358.33 g/mol
Exact Mass356.99
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] piperidine-1-carbodithioate
SMILESO=C(CSC(=S)N1CCCCC1)c1ccc(Br)cc1
InChIInChI=1S/C14H16BrNOS2/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
InChIKeyLTYFCFCWFLBTKJ-UHFFFAOYSA-N
XLogP4.14
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.33
LogP ≤ 54.14
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-bromophenyl)-2-oxoethyl] piperidine-1-carbodithioate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] piperidine-1-carbodithioate (CID 14143497) is [2-(4-bromophenyl)-2-oxoethyl] piperidine-1-carbodithioate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] piperidine-1-carbodithioate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] piperidine-1-carbodithioate is O=C(CSC(=S)N1CCCCC1)c1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] piperidine-1-carbodithioate?
The InChIKey is LTYFCFCWFLBTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNOS2/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-bromophenyl)-2-oxoethyl] piperidine-1-carbodithioate?
[2-(4-bromophenyl)-2-oxoethyl] piperidine-1-carbodithioate has a molecular weight of 358.33 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] piperidine-1-carbodithioate is sourced from PubChem (CID 14143497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).