[2-(2,6-difluorophenyl)-2-oxoethyl] piperidine-1-carbodithioate

C14H15F2NOS2 — CID 2726488

IUPAC[2-(2,6-difluorophenyl)-2-oxoethyl] piperidine-1-carbodithioate
SMILESO=C(CSC(=S)N1CCCCC1)c1c(F)cccc1F
InChIInChI=1S/C14H15F2NOS2/c15-10-5-4-6-11(16)13(10)12(18)9-20-14(19)17-7-2-1-3-8-17/h4-6H,1-3,7-9H2
InChIKeyXCBMAQCBUYAKJP-UHFFFAOYSA-N
MW315.41 g/mol
LogP3.65
Rot. Bonds3

About [2-(2,6-difluorophenyl)-2-oxoethyl] piperidine-1-carbodithioate

[2-(2,6-difluorophenyl)-2-oxoethyl] piperidine-1-carbodithioate (PubChem CID 2726488) has the molecular formula C14H15F2NOS2 and a molecular weight of 315.41 g/mol. Its IUPAC name is [2-(2,6-difluorophenyl)-2-oxoethyl] piperidine-1-carbodithioate.

Molecular Properties

Compound Name[2-(2,6-difluorophenyl)-2-oxoethyl] piperidine-1-carbodithioate
PubChem CID2726488
Molecular FormulaC14H15F2NOS2
Molecular Weight315.41 g/mol
Exact Mass315.06
IUPAC Name[2-(2,6-difluorophenyl)-2-oxoethyl] piperidine-1-carbodithioate
SMILESO=C(CSC(=S)N1CCCCC1)c1c(F)cccc1F
InChIInChI=1S/C14H15F2NOS2/c15-10-5-4-6-11(16)13(10)12(18)9-20-14(19)17-7-2-1-3-8-17/h4-6H,1-3,7-9H2
InChIKeyXCBMAQCBUYAKJP-UHFFFAOYSA-N
XLogP3.65
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 53.65
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-(2,6-difluorophenyl)-2-oxoethyl] piperidine-1-carbodithioate?
The IUPAC name of [2-(2,6-difluorophenyl)-2-oxoethyl] piperidine-1-carbodithioate (CID 2726488) is [2-(2,6-difluorophenyl)-2-oxoethyl] piperidine-1-carbodithioate.
What is the SMILES notation for [2-(2,6-difluorophenyl)-2-oxoethyl] piperidine-1-carbodithioate?
The canonical SMILES for [2-(2,6-difluorophenyl)-2-oxoethyl] piperidine-1-carbodithioate is O=C(CSC(=S)N1CCCCC1)c1c(F)cccc1F.
What is the InChIKey of [2-(2,6-difluorophenyl)-2-oxoethyl] piperidine-1-carbodithioate?
The InChIKey is XCBMAQCBUYAKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2NOS2/c15-10-5-4-6-11(16)13(10)12(18)9-20-14(19)17-7-2-1-3-8-17/h4-6H,1-3,7-9H2.
What are the key properties of [2-(2,6-difluorophenyl)-2-oxoethyl] piperidine-1-carbodithioate?
[2-(2,6-difluorophenyl)-2-oxoethyl] piperidine-1-carbodithioate has a molecular weight of 315.41 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-difluorophenyl)-2-oxoethyl] piperidine-1-carbodithioate is sourced from PubChem (CID 2726488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).