S-(2-oxoethyl) N-methylcarbamothioate

C4H7NO2S — CID 89037942

IUPACS-(2-oxoethyl) N-methylcarbamothioate
SMILESCNC(=O)SCC=O
InChIInChI=1S/C4H7NO2S/c1-5-4(7)8-3-2-6/h2H,3H2,1H3,(H,5,7)
InChIKeyQMZSBIDPUCHWQI-UHFFFAOYSA-N
MW133.17 g/mol
LogP0.26
Rot. Bonds2

About S-(2-oxoethyl) N-methylcarbamothioate

S-(2-oxoethyl) N-methylcarbamothioate (PubChem CID 89037942) has the molecular formula C4H7NO2S and a molecular weight of 133.17 g/mol. Its IUPAC name is S-(2-oxoethyl) N-methylcarbamothioate.

Molecular Properties

Compound NameS-(2-oxoethyl) N-methylcarbamothioate
PubChem CID89037942
Molecular FormulaC4H7NO2S
Molecular Weight133.17 g/mol
Exact Mass133.02
IUPAC NameS-(2-oxoethyl) N-methylcarbamothioate
SMILESCNC(=O)SCC=O
InChIInChI=1S/C4H7NO2S/c1-5-4(7)8-3-2-6/h2H,3H2,1H3,(H,5,7)
InChIKeyQMZSBIDPUCHWQI-UHFFFAOYSA-N
XLogP0.26
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.17
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(2-oxoethyl) N-methylcarbamothioate?
The IUPAC name of S-(2-oxoethyl) N-methylcarbamothioate (CID 89037942) is S-(2-oxoethyl) N-methylcarbamothioate.
What is the SMILES notation for S-(2-oxoethyl) N-methylcarbamothioate?
The canonical SMILES for S-(2-oxoethyl) N-methylcarbamothioate is CNC(=O)SCC=O.
What is the InChIKey of S-(2-oxoethyl) N-methylcarbamothioate?
The InChIKey is QMZSBIDPUCHWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO2S/c1-5-4(7)8-3-2-6/h2H,3H2,1H3,(H,5,7).
What are the key properties of S-(2-oxoethyl) N-methylcarbamothioate?
S-(2-oxoethyl) N-methylcarbamothioate has a molecular weight of 133.17 g/mol, XLogP of 0.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-oxoethyl) N-methylcarbamothioate is sourced from PubChem (CID 89037942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).