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

C13H14BrNOS2 — CID 13399302

IUPAC[2-(4-bromophenyl)-2-oxoethyl] pyrrolidine-1-carbodithioate
SMILESO=C(CSC(=S)N1CCCC1)c1ccc(Br)cc1
InChIInChI=1S/C13H14BrNOS2/c14-11-5-3-10(4-6-11)12(16)9-18-13(17)15-7-1-2-8-15/h3-6H,1-2,7-9H2
InChIKeyKXTDENHOLMVBBU-UHFFFAOYSA-N
MW344.30 g/mol
LogP3.75
Rot. Bonds3

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

[2-(4-bromophenyl)-2-oxoethyl] pyrrolidine-1-carbodithioate (PubChem CID 13399302) has the molecular formula C13H14BrNOS2 and a molecular weight of 344.30 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] pyrrolidine-1-carbodithioate
PubChem CID13399302
Molecular FormulaC13H14BrNOS2
Molecular Weight344.30 g/mol
Exact Mass342.97
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] pyrrolidine-1-carbodithioate
SMILESO=C(CSC(=S)N1CCCC1)c1ccc(Br)cc1
InChIInChI=1S/C13H14BrNOS2/c14-11-5-3-10(4-6-11)12(16)9-18-13(17)15-7-1-2-8-15/h3-6H,1-2,7-9H2
InChIKeyKXTDENHOLMVBBU-UHFFFAOYSA-N
XLogP3.75
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.30
LogP ≤ 53.75
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] pyrrolidine-1-carbodithioate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] pyrrolidine-1-carbodithioate (CID 13399302) is [2-(4-bromophenyl)-2-oxoethyl] pyrrolidine-1-carbodithioate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] pyrrolidine-1-carbodithioate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] pyrrolidine-1-carbodithioate is O=C(CSC(=S)N1CCCC1)c1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] pyrrolidine-1-carbodithioate?
The InChIKey is KXTDENHOLMVBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNOS2/c14-11-5-3-10(4-6-11)12(16)9-18-13(17)15-7-1-2-8-15/h3-6H,1-2,7-9H2.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] pyrrolidine-1-carbodithioate?
[2-(4-bromophenyl)-2-oxoethyl] pyrrolidine-1-carbodithioate has a molecular weight of 344.30 g/mol, XLogP of 3.75, 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] pyrrolidine-1-carbodithioate is sourced from PubChem (CID 13399302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).