O-ethyl 3-amino-2-methyl-3-oxopropanethioate

C6H11NO2S — CID 142771249

IUPACO-ethyl 3-amino-2-methyl-3-oxopropanethioate
SMILESCCOC(=S)C(C)C(N)=O
InChIInChI=1S/C6H11NO2S/c1-3-9-6(10)4(2)5(7)8/h4H,3H2,1-2H3,(H2,7,8)
InChIKeyLIHRHKMGQHDGIB-UHFFFAOYSA-N
MW161.23 g/mol
LogP0.47
Rot. Bonds3

About O-ethyl 3-amino-2-methyl-3-oxopropanethioate

O-ethyl 3-amino-2-methyl-3-oxopropanethioate (PubChem CID 142771249) has the molecular formula C6H11NO2S and a molecular weight of 161.23 g/mol. Its IUPAC name is O-ethyl 3-amino-2-methyl-3-oxopropanethioate.

Molecular Properties

Compound NameO-ethyl 3-amino-2-methyl-3-oxopropanethioate
PubChem CID142771249
Molecular FormulaC6H11NO2S
Molecular Weight161.23 g/mol
Exact Mass161.05
IUPAC NameO-ethyl 3-amino-2-methyl-3-oxopropanethioate
SMILESCCOC(=S)C(C)C(N)=O
InChIInChI=1S/C6H11NO2S/c1-3-9-6(10)4(2)5(7)8/h4H,3H2,1-2H3,(H2,7,8)
InChIKeyLIHRHKMGQHDGIB-UHFFFAOYSA-N
XLogP0.47
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.23
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-ethyl 3-amino-2-methyl-3-oxopropanethioate?
The IUPAC name of O-ethyl 3-amino-2-methyl-3-oxopropanethioate (CID 142771249) is O-ethyl 3-amino-2-methyl-3-oxopropanethioate.
What is the SMILES notation for O-ethyl 3-amino-2-methyl-3-oxopropanethioate?
The canonical SMILES for O-ethyl 3-amino-2-methyl-3-oxopropanethioate is CCOC(=S)C(C)C(N)=O.
What is the InChIKey of O-ethyl 3-amino-2-methyl-3-oxopropanethioate?
The InChIKey is LIHRHKMGQHDGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2S/c1-3-9-6(10)4(2)5(7)8/h4H,3H2,1-2H3,(H2,7,8).
What are the key properties of O-ethyl 3-amino-2-methyl-3-oxopropanethioate?
O-ethyl 3-amino-2-methyl-3-oxopropanethioate has a molecular weight of 161.23 g/mol, XLogP of 0.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl 3-amino-2-methyl-3-oxopropanethioate is sourced from PubChem (CID 142771249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).