O-ethyl 3-(dimethylamino)-2-methyl-3-oxopropanethioate

C8H15NO2S — CID 142771269

IUPACO-ethyl 3-(dimethylamino)-2-methyl-3-oxopropanethioate
SMILESCCOC(=S)C(C)C(=O)N(C)C
InChIInChI=1S/C8H15NO2S/c1-5-11-8(12)6(2)7(10)9(3)4/h6H,5H2,1-4H3
InChIKeyZLGPPXFYJLBHIH-UHFFFAOYSA-N
MW189.28 g/mol
LogP1.07
Rot. Bonds3

About O-ethyl 3-(dimethylamino)-2-methyl-3-oxopropanethioate

O-ethyl 3-(dimethylamino)-2-methyl-3-oxopropanethioate (PubChem CID 142771269) has the molecular formula C8H15NO2S and a molecular weight of 189.28 g/mol. Its IUPAC name is O-ethyl 3-(dimethylamino)-2-methyl-3-oxopropanethioate.

Molecular Properties

Compound NameO-ethyl 3-(dimethylamino)-2-methyl-3-oxopropanethioate
PubChem CID142771269
Molecular FormulaC8H15NO2S
Molecular Weight189.28 g/mol
Exact Mass189.08
IUPAC NameO-ethyl 3-(dimethylamino)-2-methyl-3-oxopropanethioate
SMILESCCOC(=S)C(C)C(=O)N(C)C
InChIInChI=1S/C8H15NO2S/c1-5-11-8(12)6(2)7(10)9(3)4/h6H,5H2,1-4H3
InChIKeyZLGPPXFYJLBHIH-UHFFFAOYSA-N
XLogP1.07
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze O-ethyl 3-(dimethylamino)-2-methyl-3-oxopropanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

O-ethyl 3-amino-2-methyl-3-oxopropanethioate
CID 142771249
N,N,2-trimethyl-3-oxopentanamide
CID 11205913
diethyl 2,5-bis(dimethylcarbamothioylsulfanyl)benzene-1,4-dicarboxylate
CID 560430
ethyl 2-[[1-(dimethylamino)-1-oxopropan-2-yl]amino]acetate
CID 60811101
diethyl 2-methylpropanedioate;zirconium
CID 174876844
2-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]-N,N-dimethylpropanamide
CID 63224012
ethyl (2R)-3-(ethylamino)-2-methyl-3-sulfanylidenepropanoate
CID 97178563
1-O-ethyl 3-O-ethyl 2-methylpropanedioate
CID 123146505
ethyl 3-(dimethylamino)butanoate
CID 3020377
ethyl 4-[butan-2-yl(methyl)amino]-2-(propan-2-ylamino)butanoate
CID 63029192
ethyl 2-[dimethylcarbamothioyl(methyl)amino]acetate
CID 14401485
diethyl carbonate;N,N-dimethylmethanamine
CID 88502244

Frequently Asked Questions

What is the IUPAC name of O-ethyl 3-(dimethylamino)-2-methyl-3-oxopropanethioate?
The IUPAC name of O-ethyl 3-(dimethylamino)-2-methyl-3-oxopropanethioate (CID 142771269) is O-ethyl 3-(dimethylamino)-2-methyl-3-oxopropanethioate.
What is the SMILES notation for O-ethyl 3-(dimethylamino)-2-methyl-3-oxopropanethioate?
The canonical SMILES for O-ethyl 3-(dimethylamino)-2-methyl-3-oxopropanethioate is CCOC(=S)C(C)C(=O)N(C)C.
What is the InChIKey of O-ethyl 3-(dimethylamino)-2-methyl-3-oxopropanethioate?
The InChIKey is ZLGPPXFYJLBHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2S/c1-5-11-8(12)6(2)7(10)9(3)4/h6H,5H2,1-4H3.
What are the key properties of O-ethyl 3-(dimethylamino)-2-methyl-3-oxopropanethioate?
O-ethyl 3-(dimethylamino)-2-methyl-3-oxopropanethioate has a molecular weight of 189.28 g/mol, XLogP of 1.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl 3-(dimethylamino)-2-methyl-3-oxopropanethioate is sourced from PubChem (CID 142771269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).