O-methyl 3-oxobutan-2-ylsulfanylmethanethioate

C6H10O2S2 — CID 130029120

IUPACO-methyl 3-oxobutan-2-ylsulfanylmethanethioate
SMILESCOC(=S)SC(C)C(C)=O
InChIInChI=1S/C6H10O2S2/c1-4(7)5(2)10-6(9)8-3/h5H,1-3H3
InChIKeyYIFQKEDMYCHOGY-UHFFFAOYSA-N
MW178.28 g/mol
LogP1.63
Rot. Bonds2

About O-methyl 3-oxobutan-2-ylsulfanylmethanethioate

O-methyl 3-oxobutan-2-ylsulfanylmethanethioate (PubChem CID 130029120) has the molecular formula C6H10O2S2 and a molecular weight of 178.28 g/mol. Its IUPAC name is O-methyl 3-oxobutan-2-ylsulfanylmethanethioate.

Molecular Properties

Compound NameO-methyl 3-oxobutan-2-ylsulfanylmethanethioate
PubChem CID130029120
Molecular FormulaC6H10O2S2
Molecular Weight178.28 g/mol
Exact Mass178.01
IUPAC NameO-methyl 3-oxobutan-2-ylsulfanylmethanethioate
SMILESCOC(=S)SC(C)C(C)=O
InChIInChI=1S/C6H10O2S2/c1-4(7)5(2)10-6(9)8-3/h5H,1-3H3
InChIKeyYIFQKEDMYCHOGY-UHFFFAOYSA-N
XLogP1.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 51.63
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-methyl 3-oxobutan-2-ylsulfanylmethanethioate?
The IUPAC name of O-methyl 3-oxobutan-2-ylsulfanylmethanethioate (CID 130029120) is O-methyl 3-oxobutan-2-ylsulfanylmethanethioate.
What is the SMILES notation for O-methyl 3-oxobutan-2-ylsulfanylmethanethioate?
The canonical SMILES for O-methyl 3-oxobutan-2-ylsulfanylmethanethioate is COC(=S)SC(C)C(C)=O.
What is the InChIKey of O-methyl 3-oxobutan-2-ylsulfanylmethanethioate?
The InChIKey is YIFQKEDMYCHOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2S2/c1-4(7)5(2)10-6(9)8-3/h5H,1-3H3.
What are the key properties of O-methyl 3-oxobutan-2-ylsulfanylmethanethioate?
O-methyl 3-oxobutan-2-ylsulfanylmethanethioate has a molecular weight of 178.28 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl 3-oxobutan-2-ylsulfanylmethanethioate is sourced from PubChem (CID 130029120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).