methyl 3-(oxomethylidene)thiane-2-carboxylate

C8H10O3S — CID 175599968

IUPACmethyl 3-(oxomethylidene)thiane-2-carboxylate
SMILESCOC(=O)C1SCCCC1=C=O
InChIInChI=1S/C8H10O3S/c1-11-8(10)7-6(5-9)3-2-4-12-7/h7H,2-4H2,1H3
InChIKeyXNKIQYRKRPKNFO-UHFFFAOYSA-N
MW186.23 g/mol
LogP0.81
Rot. Bonds1

About methyl 3-(oxomethylidene)thiane-2-carboxylate

methyl 3-(oxomethylidene)thiane-2-carboxylate (PubChem CID 175599968) has the molecular formula C8H10O3S and a molecular weight of 186.23 g/mol. Its IUPAC name is methyl 3-(oxomethylidene)thiane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(oxomethylidene)thiane-2-carboxylate
PubChem CID175599968
Molecular FormulaC8H10O3S
Molecular Weight186.23 g/mol
Exact Mass186.04
IUPAC Namemethyl 3-(oxomethylidene)thiane-2-carboxylate
SMILESCOC(=O)C1SCCCC1=C=O
InChIInChI=1S/C8H10O3S/c1-11-8(10)7-6(5-9)3-2-4-12-7/h7H,2-4H2,1H3
InChIKeyXNKIQYRKRPKNFO-UHFFFAOYSA-N
XLogP0.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.23
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(oxomethylidene)thiane-2-carboxylate?
The IUPAC name of methyl 3-(oxomethylidene)thiane-2-carboxylate (CID 175599968) is methyl 3-(oxomethylidene)thiane-2-carboxylate.
What is the SMILES notation for methyl 3-(oxomethylidene)thiane-2-carboxylate?
The canonical SMILES for methyl 3-(oxomethylidene)thiane-2-carboxylate is COC(=O)C1SCCCC1=C=O.
What is the InChIKey of methyl 3-(oxomethylidene)thiane-2-carboxylate?
The InChIKey is XNKIQYRKRPKNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3S/c1-11-8(10)7-6(5-9)3-2-4-12-7/h7H,2-4H2,1H3.
What are the key properties of methyl 3-(oxomethylidene)thiane-2-carboxylate?
methyl 3-(oxomethylidene)thiane-2-carboxylate has a molecular weight of 186.23 g/mol, XLogP of 0.81, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(oxomethylidene)thiane-2-carboxylate is sourced from PubChem (CID 175599968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).