ethyl 3-(4-oxo-5,6-dihydrothieno[2,3-b]thiopyran-5-yl)propanoate

C12H14O3S2 — CID 67883166

IUPACethyl 3-(4-oxo-5,6-dihydrothieno[2,3-b]thiopyran-5-yl)propanoate
SMILESCCOC(=O)CCC1CSc2sccc2C1=O
InChIInChI=1S/C12H14O3S2/c1-2-15-10(13)4-3-8-7-17-12-9(11(8)14)5-6-16-12/h5-6,8H,2-4,7H2,1H3
InChIKeyGTCIWSQRLVRHIF-UHFFFAOYSA-N
MW270.37 g/mol
LogP3.00
Rot. Bonds4

About ethyl 3-(4-oxo-5,6-dihydrothieno[2,3-b]thiopyran-5-yl)propanoate

ethyl 3-(4-oxo-5,6-dihydrothieno[2,3-b]thiopyran-5-yl)propanoate (PubChem CID 67883166) has the molecular formula C12H14O3S2 and a molecular weight of 270.37 g/mol. Its IUPAC name is ethyl 3-(4-oxo-5,6-dihydrothieno[2,3-b]thiopyran-5-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(4-oxo-5,6-dihydrothieno[2,3-b]thiopyran-5-yl)propanoate
PubChem CID67883166
Molecular FormulaC12H14O3S2
Molecular Weight270.37 g/mol
Exact Mass270.04
IUPAC Nameethyl 3-(4-oxo-5,6-dihydrothieno[2,3-b]thiopyran-5-yl)propanoate
SMILESCCOC(=O)CCC1CSc2sccc2C1=O
InChIInChI=1S/C12H14O3S2/c1-2-15-10(13)4-3-8-7-17-12-9(11(8)14)5-6-16-12/h5-6,8H,2-4,7H2,1H3
InChIKeyGTCIWSQRLVRHIF-UHFFFAOYSA-N
XLogP3.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-oxo-5,6-dihydrothieno[2,3-b]thiopyran-5-yl)propanoate?
The IUPAC name of ethyl 3-(4-oxo-5,6-dihydrothieno[2,3-b]thiopyran-5-yl)propanoate (CID 67883166) is ethyl 3-(4-oxo-5,6-dihydrothieno[2,3-b]thiopyran-5-yl)propanoate.
What is the SMILES notation for ethyl 3-(4-oxo-5,6-dihydrothieno[2,3-b]thiopyran-5-yl)propanoate?
The canonical SMILES for ethyl 3-(4-oxo-5,6-dihydrothieno[2,3-b]thiopyran-5-yl)propanoate is CCOC(=O)CCC1CSc2sccc2C1=O.
What is the InChIKey of ethyl 3-(4-oxo-5,6-dihydrothieno[2,3-b]thiopyran-5-yl)propanoate?
The InChIKey is GTCIWSQRLVRHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3S2/c1-2-15-10(13)4-3-8-7-17-12-9(11(8)14)5-6-16-12/h5-6,8H,2-4,7H2,1H3.
What are the key properties of ethyl 3-(4-oxo-5,6-dihydrothieno[2,3-b]thiopyran-5-yl)propanoate?
ethyl 3-(4-oxo-5,6-dihydrothieno[2,3-b]thiopyran-5-yl)propanoate has a molecular weight of 270.37 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-oxo-5,6-dihydrothieno[2,3-b]thiopyran-5-yl)propanoate is sourced from PubChem (CID 67883166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).