S-(2-methoxyethyl) 3-oxobutanethioate

C7H12O3S — CID 10535278

IUPACS-(2-methoxyethyl) 3-oxobutanethioate
SMILESCOCCSC(=O)CC(C)=O
InChIInChI=1S/C7H12O3S/c1-6(8)5-7(9)11-4-3-10-2/h3-5H2,1-2H3
InChIKeyMCRXRUQLOAPNNM-UHFFFAOYSA-N
MW176.24 g/mol
LogP0.87
Rot. Bonds5

About S-(2-methoxyethyl) 3-oxobutanethioate

S-(2-methoxyethyl) 3-oxobutanethioate (PubChem CID 10535278) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is S-(2-methoxyethyl) 3-oxobutanethioate.

Molecular Properties

Compound NameS-(2-methoxyethyl) 3-oxobutanethioate
PubChem CID10535278
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC NameS-(2-methoxyethyl) 3-oxobutanethioate
SMILESCOCCSC(=O)CC(C)=O
InChIInChI=1S/C7H12O3S/c1-6(8)5-7(9)11-4-3-10-2/h3-5H2,1-2H3
InChIKeyMCRXRUQLOAPNNM-UHFFFAOYSA-N
XLogP0.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-Ethyl acetothioacetate
CID 538325
S-Propyl 3-oxobutanethioate
CID 558967
S-Butyl 3-oxobutanethioate
CID 558949
Acetoacetic acid, 1-thio-, S-isopropyl ester
CID 558968
O-ethyl 3-oxobutan-2-ylsulfanylmethanethioate
CID 11159842
4-Methylsulfanyl-2-oxobutanal
CID 24821832
S-ethyl 3-oxopentanethioate
CID 10702111
S-(3-sulfanylpropyl) 3-oxobutanethioate
CID 134972557
S-butan-2-yl 3-oxobutanethioate
CID 558951
O-ethyl 3-oxo(1,4-13C2)butan-2-ylsulfanylmethanethioate
CID 10583981
Butanal, 2-(methylthio)-3-oxo-
CID 10240842
3-(Ethylsulfanyl)pentane-2,4-dione
CID 14388441

Frequently Asked Questions

What is the IUPAC name of S-(2-methoxyethyl) 3-oxobutanethioate?
The IUPAC name of S-(2-methoxyethyl) 3-oxobutanethioate (CID 10535278) is S-(2-methoxyethyl) 3-oxobutanethioate.
What is the SMILES notation for S-(2-methoxyethyl) 3-oxobutanethioate?
The canonical SMILES for S-(2-methoxyethyl) 3-oxobutanethioate is COCCSC(=O)CC(C)=O.
What is the InChIKey of S-(2-methoxyethyl) 3-oxobutanethioate?
The InChIKey is MCRXRUQLOAPNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3S/c1-6(8)5-7(9)11-4-3-10-2/h3-5H2,1-2H3.
What are the key properties of S-(2-methoxyethyl) 3-oxobutanethioate?
S-(2-methoxyethyl) 3-oxobutanethioate has a molecular weight of 176.24 g/mol, XLogP of 0.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-methoxyethyl) 3-oxobutanethioate is sourced from PubChem (CID 10535278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).