O-ethyl 3-oxo(1,4-13C2)butan-2-ylsulfanylmethanethioate

C7H12O2S2 — CID 10583981

IUPACO-ethyl 3-oxo(1,4-13C2)butan-2-ylsulfanylmethanethioate
SMILESCCOC(=S)SC([13CH3])C([13CH3])=O
InChIInChI=1S/C7H12O2S2/c1-4-9-7(10)11-6(3)5(2)8/h6H,4H2,1-3H3/i2+1,3+1
InChIKeyYUTQMCUIQDTDSI-SUEIGJEOSA-N
MW194.29 g/mol
LogP2.02
Rot. Bonds3

About O-ethyl 3-oxo(1,4-13C2)butan-2-ylsulfanylmethanethioate

O-ethyl 3-oxo(1,4-13C2)butan-2-ylsulfanylmethanethioate (PubChem CID 10583981) has the molecular formula C7H12O2S2 and a molecular weight of 194.29 g/mol. Its IUPAC name is O-ethyl 3-oxo(1,4-13C2)butan-2-ylsulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl 3-oxo(1,4-13C2)butan-2-ylsulfanylmethanethioate
PubChem CID10583981
Molecular FormulaC7H12O2S2
Molecular Weight194.29 g/mol
Exact Mass194.03
IUPAC NameO-ethyl 3-oxo(1,4-13C2)butan-2-ylsulfanylmethanethioate
SMILESCCOC(=S)SC([13CH3])C([13CH3])=O
InChIInChI=1S/C7H12O2S2/c1-4-9-7(10)11-6(3)5(2)8/h6H,4H2,1-3H3/i2+1,3+1
InChIKeyYUTQMCUIQDTDSI-SUEIGJEOSA-N
XLogP2.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.29
LogP ≤ 52.02
H-Bond Donors ≤ 50
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-ethyl 3-oxo(1,4-13C2)butan-2-ylsulfanylmethanethioate?
The IUPAC name of O-ethyl 3-oxo(1,4-13C2)butan-2-ylsulfanylmethanethioate (CID 10583981) is O-ethyl 3-oxo(1,4-13C2)butan-2-ylsulfanylmethanethioate.
What is the SMILES notation for O-ethyl 3-oxo(1,4-13C2)butan-2-ylsulfanylmethanethioate?
The canonical SMILES for O-ethyl 3-oxo(1,4-13C2)butan-2-ylsulfanylmethanethioate is CCOC(=S)SC([13CH3])C([13CH3])=O.
What is the InChIKey of O-ethyl 3-oxo(1,4-13C2)butan-2-ylsulfanylmethanethioate?
The InChIKey is YUTQMCUIQDTDSI-SUEIGJEOSA-N. The full InChI is InChI=1S/C7H12O2S2/c1-4-9-7(10)11-6(3)5(2)8/h6H,4H2,1-3H3/i2+1,3+1.
What are the key properties of O-ethyl 3-oxo(1,4-13C2)butan-2-ylsulfanylmethanethioate?
O-ethyl 3-oxo(1,4-13C2)butan-2-ylsulfanylmethanethioate has a molecular weight of 194.29 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl 3-oxo(1,4-13C2)butan-2-ylsulfanylmethanethioate is sourced from PubChem (CID 10583981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).