(2-ethoxy-2-oxoethyl)-methylcarbamothioic S-acid

C6H11NO3S — CID 155530849

IUPAC(2-ethoxy-2-oxoethyl)-methylcarbamothioic S-acid
SMILESCCOC(=O)CN(C)C(=O)S
InChIInChI=1S/C6H11NO3S/c1-3-10-5(8)4-7(2)6(9)11/h3-4H2,1-2H3,(H,9,11)
InChIKeyXRKUAGHNYJFRBE-UHFFFAOYSA-N
MW177.22 g/mol
LogP0.53
Rot. Bonds3

About (2-ethoxy-2-oxoethyl)-methylcarbamothioic S-acid

(2-ethoxy-2-oxoethyl)-methylcarbamothioic S-acid (PubChem CID 155530849) has the molecular formula C6H11NO3S and a molecular weight of 177.22 g/mol. Its IUPAC name is (2-ethoxy-2-oxoethyl)-methylcarbamothioic S-acid.

Molecular Properties

Compound Name(2-ethoxy-2-oxoethyl)-methylcarbamothioic S-acid
PubChem CID155530849
Molecular FormulaC6H11NO3S
Molecular Weight177.22 g/mol
Exact Mass177.05
IUPAC Name(2-ethoxy-2-oxoethyl)-methylcarbamothioic S-acid
SMILESCCOC(=O)CN(C)C(=O)S
InChIInChI=1S/C6H11NO3S/c1-3-10-5(8)4-7(2)6(9)11/h3-4H2,1-2H3,(H,9,11)
InChIKeyXRKUAGHNYJFRBE-UHFFFAOYSA-N
XLogP0.53
TPSA46.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.22
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-ethoxy-2-oxoethyl)-methylcarbamodithioic acid
CID 10051757
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-[dimethylcarbamothioyl(methyl)amino]acetate
CID 14401485
ethyl 2-(dimethylamino)acetate;hydrochloride
CID 86629091
ethane;ethyl 2-(dimethylamino)acetate
CID 170607054
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
ethyl 2-[methyl(piperidine-1-carbonyl)amino]acetate
CID 78984916
ethyl 4-[(2-methoxy-2-oxoethyl)-methylamino]-4-oxobutanoate
CID 43407383

Frequently Asked Questions

What is the IUPAC name of (2-ethoxy-2-oxoethyl)-methylcarbamothioic S-acid?
The IUPAC name of (2-ethoxy-2-oxoethyl)-methylcarbamothioic S-acid (CID 155530849) is (2-ethoxy-2-oxoethyl)-methylcarbamothioic S-acid.
What is the SMILES notation for (2-ethoxy-2-oxoethyl)-methylcarbamothioic S-acid?
The canonical SMILES for (2-ethoxy-2-oxoethyl)-methylcarbamothioic S-acid is CCOC(=O)CN(C)C(=O)S.
What is the InChIKey of (2-ethoxy-2-oxoethyl)-methylcarbamothioic S-acid?
The InChIKey is XRKUAGHNYJFRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO3S/c1-3-10-5(8)4-7(2)6(9)11/h3-4H2,1-2H3,(H,9,11).
What are the key properties of (2-ethoxy-2-oxoethyl)-methylcarbamothioic S-acid?
(2-ethoxy-2-oxoethyl)-methylcarbamothioic S-acid has a molecular weight of 177.22 g/mol, XLogP of 0.53, 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)-methylcarbamothioic S-acid is sourced from PubChem (CID 155530849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).