O-methyl ethanethioate;O-methyl N-methylcarbamothioate

C6H13NO2S2 — CID 157473236

IUPACO-methyl ethanethioate;O-methyl N-methylcarbamothioate
SMILESCNC(=S)OC.COC(C)=S
InChIInChI=1S/C3H7NOS.C3H6OS/c1-4-3(6)5-2;1-3(5)4-2/h1-2H3,(H,4,6);1-2H3
InChIKeyBVHBROWGSNJCSP-UHFFFAOYSA-N
MW195.31 g/mol
LogP1.12
Rot. Bonds

About O-methyl ethanethioate;O-methyl N-methylcarbamothioate

O-methyl ethanethioate;O-methyl N-methylcarbamothioate (PubChem CID 157473236) has the molecular formula C6H13NO2S2 and a molecular weight of 195.31 g/mol. Its IUPAC name is O-methyl ethanethioate;O-methyl N-methylcarbamothioate.

Molecular Properties

Compound NameO-methyl ethanethioate;O-methyl N-methylcarbamothioate
PubChem CID157473236
Molecular FormulaC6H13NO2S2
Molecular Weight195.31 g/mol
Exact Mass195.04
IUPAC NameO-methyl ethanethioate;O-methyl N-methylcarbamothioate
SMILESCNC(=S)OC.COC(C)=S
InChIInChI=1S/C3H7NOS.C3H6OS/c1-4-3(6)5-2;1-3(5)4-2/h1-2H3,(H,4,6);1-2H3
InChIKeyBVHBROWGSNJCSP-UHFFFAOYSA-N
XLogP1.12
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-methyl ethanethioate;O-methyl N-methylcarbamothioate?
The IUPAC name of O-methyl ethanethioate;O-methyl N-methylcarbamothioate (CID 157473236) is O-methyl ethanethioate;O-methyl N-methylcarbamothioate.
What is the SMILES notation for O-methyl ethanethioate;O-methyl N-methylcarbamothioate?
The canonical SMILES for O-methyl ethanethioate;O-methyl N-methylcarbamothioate is CNC(=S)OC.COC(C)=S.
What is the InChIKey of O-methyl ethanethioate;O-methyl N-methylcarbamothioate?
The InChIKey is BVHBROWGSNJCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7NOS.C3H6OS/c1-4-3(6)5-2;1-3(5)4-2/h1-2H3,(H,4,6);1-2H3.
What are the key properties of O-methyl ethanethioate;O-methyl N-methylcarbamothioate?
O-methyl ethanethioate;O-methyl N-methylcarbamothioate has a molecular weight of 195.31 g/mol, XLogP of 1.12, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl ethanethioate;O-methyl N-methylcarbamothioate is sourced from PubChem (CID 157473236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).