(2-ethoxy-2-oxoethyl)-methylcarbamodithioic acid

C6H11NO2S2 — CID 10051757

IUPAC(2-ethoxy-2-oxoethyl)-methylcarbamodithioic acid
SMILESCCOC(=O)CN(C)C(=S)S
InChIInChI=1S/C6H11NO2S2/c1-3-9-5(8)4-7(2)6(10)11/h3-4H2,1-2H3,(H,10,11)
InChIKeyPJMISSPJLOEDSS-UHFFFAOYSA-N
MW193.29 g/mol
LogP0.70
Rot. Bonds3

About (2-ethoxy-2-oxoethyl)-methylcarbamodithioic acid

(2-ethoxy-2-oxoethyl)-methylcarbamodithioic acid (PubChem CID 10051757) has the molecular formula C6H11NO2S2 and a molecular weight of 193.29 g/mol. Its IUPAC name is (2-ethoxy-2-oxoethyl)-methylcarbamodithioic acid.

Molecular Properties

Compound Name(2-ethoxy-2-oxoethyl)-methylcarbamodithioic acid
PubChem CID10051757
Molecular FormulaC6H11NO2S2
Molecular Weight193.29 g/mol
Exact Mass193.02
IUPAC Name(2-ethoxy-2-oxoethyl)-methylcarbamodithioic acid
SMILESCCOC(=O)CN(C)C(=S)S
InChIInChI=1S/C6H11NO2S2/c1-3-9-5(8)4-7(2)6(10)11/h3-4H2,1-2H3,(H,10,11)
InChIKeyPJMISSPJLOEDSS-UHFFFAOYSA-N
XLogP0.70
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2-ethoxy-2-oxoethyl)-methylcarbamodithioic acid 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

(2-ethoxy-2-oxoethyl)-methylcarbamothioic S-acid
CID 155530849
ethyl 2-[dimethylcarbamothioyl(methyl)amino]acetate
CID 14401485
ethyl 2-[carbonochloridoyl(methyl)amino]acetate
CID 134306024
ethyl 2-[[2-[ethyl(methyl)amino]-2-oxoethyl]-methylamino]acetate
CID 62012976
ethyl 2-[[2-[acetyl(methyl)amino]acetyl]-methylamino]acetate
CID 55207593
ethyl 2-(dimethylamino)acetate;hydrochloride
CID 86629091
ethane;ethyl 2-(dimethylamino)acetate
CID 170607054
ethyl 2-[(1-carbamothioylcyclobutanecarbonyl)-methylamino]acetate
CID 80589048
ethyl 2-[methyl(propylcarbamoyl)amino]acetate
CID 10241951
2-[2-[(2-ethoxy-2-oxoethyl)-methylamino]-2-oxoethoxy]acetic acid
CID 115538733
ethyl 2-[(2-acetamidoacetyl)-methylamino]acetate
CID 55207467
ethoxycarbonyloxy(methyl)carbamodithioic acid
CID 154014787

Frequently Asked Questions

What is the IUPAC name of (2-ethoxy-2-oxoethyl)-methylcarbamodithioic acid?
The IUPAC name of (2-ethoxy-2-oxoethyl)-methylcarbamodithioic acid (CID 10051757) is (2-ethoxy-2-oxoethyl)-methylcarbamodithioic acid.
What is the SMILES notation for (2-ethoxy-2-oxoethyl)-methylcarbamodithioic acid?
The canonical SMILES for (2-ethoxy-2-oxoethyl)-methylcarbamodithioic acid is CCOC(=O)CN(C)C(=S)S.
What is the InChIKey of (2-ethoxy-2-oxoethyl)-methylcarbamodithioic acid?
The InChIKey is PJMISSPJLOEDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2S2/c1-3-9-5(8)4-7(2)6(10)11/h3-4H2,1-2H3,(H,10,11).
What are the key properties of (2-ethoxy-2-oxoethyl)-methylcarbamodithioic acid?
(2-ethoxy-2-oxoethyl)-methylcarbamodithioic acid has a molecular weight of 193.29 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxy-2-oxoethyl)-methylcarbamodithioic acid is sourced from PubChem (CID 10051757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).