[2-(4-fluorophenyl)-2-oxoethyl] N,N-diethylcarbamodithioate

C13H16FNOS2 — CID 2288079

IUPAC[2-(4-fluorophenyl)-2-oxoethyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCC(=O)c1ccc(F)cc1
InChIInChI=1S/C13H16FNOS2/c1-3-15(4-2)13(17)18-9-12(16)10-5-7-11(14)8-6-10/h5-8H,3-4,9H2,1-2H3
InChIKeyHQAJJAHCZAKFIO-UHFFFAOYSA-N
MW285.41 g/mol
LogP3.37
Rot. Bonds5

About [2-(4-fluorophenyl)-2-oxoethyl] N,N-diethylcarbamodithioate

[2-(4-fluorophenyl)-2-oxoethyl] N,N-diethylcarbamodithioate (PubChem CID 2288079) has the molecular formula C13H16FNOS2 and a molecular weight of 285.41 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-2-oxoethyl] N,N-diethylcarbamodithioate
PubChem CID2288079
Molecular FormulaC13H16FNOS2
Molecular Weight285.41 g/mol
Exact Mass285.07
IUPAC Name[2-(4-fluorophenyl)-2-oxoethyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCC(=O)c1ccc(F)cc1
InChIInChI=1S/C13H16FNOS2/c1-3-15(4-2)13(17)18-9-12(16)10-5-7-11(14)8-6-10/h5-8H,3-4,9H2,1-2H3
InChIKeyHQAJJAHCZAKFIO-UHFFFAOYSA-N
XLogP3.37
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Oxo-2-phenylethyl pyrrolidine-1-carbodithioate
CID 763378
2-Oxo-2-phenylethyl morpholine-4-carbodithioate
CID 763992
Diethyl-dithiocarbamic acid 2-oxo-2-phenyl-ethyl ester
CID 3137828
2-Oxo-2-phenylethyl 2,6-dimethylmorpholine-4-carbodithioate
CID 3784095
2-(2,6-difluorophenyl)-2-oxoethyl tetrahydro-1(2H)-pyridinecarbodithioate
CID 2726488
Phenacyl piperidine-1-carbodithioate
CID 325090
2-Oxo-2-phenylethyl thiomorpholine-4-carbodithioate
CID 744440
[2-(dimethylcarbamothioylsulfanylmethyl)-3-(2-fluorophenyl)-3-oxopropyl] N,N-dimethylcarbamodithioate
CID 73388792
[1-(4-fluorophenyl)-3-oxo-3-phenylpropyl] N,N-diethylcarbamodithioate
CID 46906336
[3-(4-bromophenyl)-1-(4-fluorophenyl)-3-oxopropyl] N,N-diethylcarbamodithioate
CID 46906393
(1,4-dioxonaphthalen-2-yl)methyl N,N-diethylcarbamodithioate
CID 145960470
(3-methyl-1,4-dioxonaphthalen-2-yl)methyl N,N-diethylcarbamodithioate
CID 145961294

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] N,N-diethylcarbamodithioate?
The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] N,N-diethylcarbamodithioate (CID 2288079) is [2-(4-fluorophenyl)-2-oxoethyl] N,N-diethylcarbamodithioate.
What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] N,N-diethylcarbamodithioate?
The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] N,N-diethylcarbamodithioate is CCN(CC)C(=S)SCC(=O)c1ccc(F)cc1.
What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] N,N-diethylcarbamodithioate?
The InChIKey is HQAJJAHCZAKFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNOS2/c1-3-15(4-2)13(17)18-9-12(16)10-5-7-11(14)8-6-10/h5-8H,3-4,9H2,1-2H3.
What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] N,N-diethylcarbamodithioate?
[2-(4-fluorophenyl)-2-oxoethyl] N,N-diethylcarbamodithioate has a molecular weight of 285.41 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-2-oxoethyl] N,N-diethylcarbamodithioate is sourced from PubChem (CID 2288079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).