ethyl 5,5-dimethyl-3-oxothiolane-2-carboxylate

C9H14O3S — CID 12716257

IUPACethyl 5,5-dimethyl-3-oxothiolane-2-carboxylate
SMILESCCOC(=O)C1SC(C)(C)CC1=O
InChIInChI=1S/C9H14O3S/c1-4-12-8(11)7-6(10)5-9(2,3)13-7/h7H,4-5H2,1-3H3
InChIKeyDVSXBIBNHUXLRW-UHFFFAOYSA-N
MW202.27 g/mol
LogP1.40
Rot. Bonds2

About ethyl 5,5-dimethyl-3-oxothiolane-2-carboxylate

ethyl 5,5-dimethyl-3-oxothiolane-2-carboxylate (PubChem CID 12716257) has the molecular formula C9H14O3S and a molecular weight of 202.27 g/mol. Its IUPAC name is ethyl 5,5-dimethyl-3-oxothiolane-2-carboxylate.

Molecular Properties

Compound Nameethyl 5,5-dimethyl-3-oxothiolane-2-carboxylate
PubChem CID12716257
Molecular FormulaC9H14O3S
Molecular Weight202.27 g/mol
Exact Mass202.07
IUPAC Nameethyl 5,5-dimethyl-3-oxothiolane-2-carboxylate
SMILESCCOC(=O)C1SC(C)(C)CC1=O
InChIInChI=1S/C9H14O3S/c1-4-12-8(11)7-6(10)5-9(2,3)13-7/h7H,4-5H2,1-3H3
InChIKeyDVSXBIBNHUXLRW-UHFFFAOYSA-N
XLogP1.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.27
LogP ≤ 51.40
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 ethyl 5,5-dimethyl-3-oxothiolane-2-carboxylate?
The IUPAC name of ethyl 5,5-dimethyl-3-oxothiolane-2-carboxylate (CID 12716257) is ethyl 5,5-dimethyl-3-oxothiolane-2-carboxylate.
What is the SMILES notation for ethyl 5,5-dimethyl-3-oxothiolane-2-carboxylate?
The canonical SMILES for ethyl 5,5-dimethyl-3-oxothiolane-2-carboxylate is CCOC(=O)C1SC(C)(C)CC1=O.
What is the InChIKey of ethyl 5,5-dimethyl-3-oxothiolane-2-carboxylate?
The InChIKey is DVSXBIBNHUXLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3S/c1-4-12-8(11)7-6(10)5-9(2,3)13-7/h7H,4-5H2,1-3H3.
What are the key properties of ethyl 5,5-dimethyl-3-oxothiolane-2-carboxylate?
ethyl 5,5-dimethyl-3-oxothiolane-2-carboxylate has a molecular weight of 202.27 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,5-dimethyl-3-oxothiolane-2-carboxylate is sourced from PubChem (CID 12716257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).