[2-(4-chlorophenyl)-2-oxoethyl] N,N-dimethylcarbamodithioate

C11H12ClNOS2 — CID 2804539

IUPAC[2-(4-chlorophenyl)-2-oxoethyl] N,N-dimethylcarbamodithioate
SMILESCN(C)C(=S)SCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H12ClNOS2/c1-13(2)11(15)16-7-10(14)8-3-5-9(12)6-4-8/h3-6H,7H2,1-2H3
InChIKeyMERMCWRIKDJYCI-UHFFFAOYSA-N
MW273.81 g/mol
LogP3.10
Rot. Bonds3

About [2-(4-chlorophenyl)-2-oxoethyl] N,N-dimethylcarbamodithioate

[2-(4-chlorophenyl)-2-oxoethyl] N,N-dimethylcarbamodithioate (PubChem CID 2804539) has the molecular formula C11H12ClNOS2 and a molecular weight of 273.81 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-oxoethyl] N,N-dimethylcarbamodithioate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-2-oxoethyl] N,N-dimethylcarbamodithioate
PubChem CID2804539
Molecular FormulaC11H12ClNOS2
Molecular Weight273.81 g/mol
Exact Mass273.00
IUPAC Name[2-(4-chlorophenyl)-2-oxoethyl] N,N-dimethylcarbamodithioate
SMILESCN(C)C(=S)SCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H12ClNOS2/c1-13(2)11(15)16-7-10(14)8-3-5-9(12)6-4-8/h3-6H,7H2,1-2H3
InChIKeyMERMCWRIKDJYCI-UHFFFAOYSA-N
XLogP3.10
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.81
LogP ≤ 53.10
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-(4-Chlorophenyl)-2-oxoethyl thiocyanate
CID 88013
1-(4-Chlorophenyl)-2-((4,5-dihydro-2-thiazolyl)thio)ethanone
CID 867566
Diethyl-dithiocarbamic acid 2-oxo-2-phenyl-ethyl ester
CID 3137828
2-Tert-butylsulfanylcarbothioylsulfanyl-1-(3,4-dichlorophenyl)ethanone
CID 2798087
1-(3,4-Dichlorophenyl)-2-methylsulfanylcarbothioylsulfanylethanone
CID 44427337
1-(3,4-Dichlorophenyl)-2-ethylsulfanylcarbothioylsulfanylethanone
CID 44427339
1-(3,4-Dichlorophenyl)-2-propan-2-ylsulfanylcarbothioylsulfanylethanone
CID 44427340
1-(4-Chlorophenyl)-2-ethylsulfanylcarbothioylsulfanylethanone
CID 44427347
[3-(4-chlorophenyl)-3-oxo-1-phenylpropyl] N,N-diethylcarbamodithioate
CID 46871924
[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl] N,N-diethylcarbamodithioate
CID 46906335
4-Thiomorpholinecarbodithioic acid [2-(4-chlorophenyl)-2-oxoethyl] ester
CID 698763
2-(4-Chlorophenyl)-2-oxoethyl 2,6-dimethyl-4-morpholinecarbodithioate
CID 4261147

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] N,N-dimethylcarbamodithioate?
The IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] N,N-dimethylcarbamodithioate (CID 2804539) is [2-(4-chlorophenyl)-2-oxoethyl] N,N-dimethylcarbamodithioate.
What is the SMILES notation for [2-(4-chlorophenyl)-2-oxoethyl] N,N-dimethylcarbamodithioate?
The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl] N,N-dimethylcarbamodithioate is CN(C)C(=S)SCC(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-(4-chlorophenyl)-2-oxoethyl] N,N-dimethylcarbamodithioate?
The InChIKey is MERMCWRIKDJYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNOS2/c1-13(2)11(15)16-7-10(14)8-3-5-9(12)6-4-8/h3-6H,7H2,1-2H3.
What are the key properties of [2-(4-chlorophenyl)-2-oxoethyl] N,N-dimethylcarbamodithioate?
[2-(4-chlorophenyl)-2-oxoethyl] N,N-dimethylcarbamodithioate has a molecular weight of 273.81 g/mol, XLogP of 3.10, 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] N,N-dimethylcarbamodithioate is sourced from PubChem (CID 2804539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).