S-methyl 3-methoxy-2-oxopropanethioate

C5H8O3S — CID 15272921

IUPACS-methyl 3-methoxy-2-oxopropanethioate
SMILESCOCC(=O)C(=O)SC
InChIInChI=1S/C5H8O3S/c1-8-3-4(6)5(7)9-2/h3H2,1-2H3
InChIKeyIYVFWKAKDTVORD-UHFFFAOYSA-N
MW148.18 g/mol
LogP0.09
Rot. Bonds3

About S-methyl 3-methoxy-2-oxopropanethioate

S-methyl 3-methoxy-2-oxopropanethioate (PubChem CID 15272921) has the molecular formula C5H8O3S and a molecular weight of 148.18 g/mol. Its IUPAC name is S-methyl 3-methoxy-2-oxopropanethioate.

Molecular Properties

Compound NameS-methyl 3-methoxy-2-oxopropanethioate
PubChem CID15272921
Molecular FormulaC5H8O3S
Molecular Weight148.18 g/mol
Exact Mass148.02
IUPAC NameS-methyl 3-methoxy-2-oxopropanethioate
SMILESCOCC(=O)C(=O)SC
InChIInChI=1S/C5H8O3S/c1-8-3-4(6)5(7)9-2/h3H2,1-2H3
InChIKeyIYVFWKAKDTVORD-UHFFFAOYSA-N
XLogP0.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.18
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-methyl 3-methoxy-2-oxopropanethioate?
The IUPAC name of S-methyl 3-methoxy-2-oxopropanethioate (CID 15272921) is S-methyl 3-methoxy-2-oxopropanethioate.
What is the SMILES notation for S-methyl 3-methoxy-2-oxopropanethioate?
The canonical SMILES for S-methyl 3-methoxy-2-oxopropanethioate is COCC(=O)C(=O)SC.
What is the InChIKey of S-methyl 3-methoxy-2-oxopropanethioate?
The InChIKey is IYVFWKAKDTVORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O3S/c1-8-3-4(6)5(7)9-2/h3H2,1-2H3.
What are the key properties of S-methyl 3-methoxy-2-oxopropanethioate?
S-methyl 3-methoxy-2-oxopropanethioate has a molecular weight of 148.18 g/mol, XLogP of 0.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 3-methoxy-2-oxopropanethioate is sourced from PubChem (CID 15272921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).