methyl 2,2-dimethyl-4-oxothiane-3-carboxylate

C9H14O3S — CID 59332659

IUPACmethyl 2,2-dimethyl-4-oxothiane-3-carboxylate
SMILESCOC(=O)C1C(=O)CCSC1(C)C
InChIInChI=1S/C9H14O3S/c1-9(2)7(8(11)12-3)6(10)4-5-13-9/h7H,4-5H2,1-3H3
InChIKeyVESGZQLRCXUKOG-UHFFFAOYSA-N
MW202.27 g/mol
LogP1.26
Rot. Bonds1

About methyl 2,2-dimethyl-4-oxothiane-3-carboxylate

methyl 2,2-dimethyl-4-oxothiane-3-carboxylate (PubChem CID 59332659) has the molecular formula C9H14O3S and a molecular weight of 202.27 g/mol. Its IUPAC name is methyl 2,2-dimethyl-4-oxothiane-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-4-oxothiane-3-carboxylate
PubChem CID59332659
Molecular FormulaC9H14O3S
Molecular Weight202.27 g/mol
Exact Mass202.07
IUPAC Namemethyl 2,2-dimethyl-4-oxothiane-3-carboxylate
SMILESCOC(=O)C1C(=O)CCSC1(C)C
InChIInChI=1S/C9H14O3S/c1-9(2)7(8(11)12-3)6(10)4-5-13-9/h7H,4-5H2,1-3H3
InChIKeyVESGZQLRCXUKOG-UHFFFAOYSA-N
XLogP1.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.27
LogP ≤ 51.26
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 2,2-dimethyl-4-oxothiane-3-carboxylate?
The IUPAC name of methyl 2,2-dimethyl-4-oxothiane-3-carboxylate (CID 59332659) is methyl 2,2-dimethyl-4-oxothiane-3-carboxylate.
What is the SMILES notation for methyl 2,2-dimethyl-4-oxothiane-3-carboxylate?
The canonical SMILES for methyl 2,2-dimethyl-4-oxothiane-3-carboxylate is COC(=O)C1C(=O)CCSC1(C)C.
What is the InChIKey of methyl 2,2-dimethyl-4-oxothiane-3-carboxylate?
The InChIKey is VESGZQLRCXUKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3S/c1-9(2)7(8(11)12-3)6(10)4-5-13-9/h7H,4-5H2,1-3H3.
What are the key properties of methyl 2,2-dimethyl-4-oxothiane-3-carboxylate?
methyl 2,2-dimethyl-4-oxothiane-3-carboxylate has a molecular weight of 202.27 g/mol, XLogP of 1.26, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-4-oxothiane-3-carboxylate is sourced from PubChem (CID 59332659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).