Methyl 4-methyl-3-oxothiane-2-carboxylate

C8H12O3S — CID 21519989

IUPACmethyl 4-methyl-3-oxothiane-2-carboxylate
SMILESCC1CCSC(C1=O)C(=O)OC
InChIInChI=1S/C8H12O3S/c1-5-3-4-12-7(6(5)9)8(10)11-2/h5,7H,3-4H2,1-2H3
InChIKeyJVQSWTRSPLEMBB-UHFFFAOYSA-N
MW188.25 g/mol
LogP1.50
Rot. Bonds2

About Methyl 4-methyl-3-oxothiane-2-carboxylate

Methyl 4-methyl-3-oxothiane-2-carboxylate (PubChem CID 21519989) has the molecular formula C8H12O3S and a molecular weight of 188.25 g/mol. Its IUPAC name is methyl 4-methyl-3-oxothiane-2-carboxylate.

Molecular Properties

Compound NameMethyl 4-methyl-3-oxothiane-2-carboxylate
PubChem CID21519989
Molecular FormulaC8H12O3S
Molecular Weight188.25 g/mol
Exact Mass188.05
IUPAC Namemethyl 4-methyl-3-oxothiane-2-carboxylate
SMILESCC1CCSC(C1=O)C(=O)OC
InChIInChI=1S/C8H12O3S/c1-5-3-4-12-7(6(5)9)8(10)11-2/h5,7H,3-4H2,1-2H3
InChIKeyJVQSWTRSPLEMBB-UHFFFAOYSA-N
XLogP1.50
TPSA68.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity202

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of Methyl 4-methyl-3-oxothiane-2-carboxylate?
The IUPAC name of Methyl 4-methyl-3-oxothiane-2-carboxylate (CID 21519989) is methyl 4-methyl-3-oxothiane-2-carboxylate.
What is the SMILES notation for Methyl 4-methyl-3-oxothiane-2-carboxylate?
The canonical SMILES for Methyl 4-methyl-3-oxothiane-2-carboxylate is CC1CCSC(C1=O)C(=O)OC.
What is the InChIKey of Methyl 4-methyl-3-oxothiane-2-carboxylate?
The InChIKey is JVQSWTRSPLEMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3S/c1-5-3-4-12-7(6(5)9)8(10)11-2/h5,7H,3-4H2,1-2H3.
What are the key properties of Methyl 4-methyl-3-oxothiane-2-carboxylate?
Methyl 4-methyl-3-oxothiane-2-carboxylate has a molecular weight of 188.25 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 4-methyl-3-oxothiane-2-carboxylate is sourced from PubChem (CID 21519989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).