6-(methoxymethyl)-7,7-dioxo-6-propyl-5H-thieno[2,3-b]thiopyran-4-one

C12H16O4S2 — CID 19086330

IUPAC6-(methoxymethyl)-7,7-dioxo-6-propyl-5H-thieno[2,3-b]thiopyran-4-one
SMILESCCCC1(COC)CC(=O)c2ccsc2S1(=O)=O
InChIInChI=1S/C12H16O4S2/c1-3-5-12(8-16-2)7-10(13)9-4-6-17-11(9)18(12,14)15/h4,6H,3,5,7-8H2,1-2H3
InChIKeyALGYFPTXJGIDPY-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.29
Rot. Bonds4

About 6-(methoxymethyl)-7,7-dioxo-6-propyl-5H-thieno[2,3-b]thiopyran-4-one

6-(methoxymethyl)-7,7-dioxo-6-propyl-5H-thieno[2,3-b]thiopyran-4-one (PubChem CID 19086330) has the molecular formula C12H16O4S2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 6-(methoxymethyl)-7,7-dioxo-6-propyl-5H-thieno[2,3-b]thiopyran-4-one.

Molecular Properties

Compound Name6-(methoxymethyl)-7,7-dioxo-6-propyl-5H-thieno[2,3-b]thiopyran-4-one
PubChem CID19086330
Molecular FormulaC12H16O4S2
Molecular Weight288.39 g/mol
Exact Mass288.05
IUPAC Name6-(methoxymethyl)-7,7-dioxo-6-propyl-5H-thieno[2,3-b]thiopyran-4-one
SMILESCCCC1(COC)CC(=O)c2ccsc2S1(=O)=O
InChIInChI=1S/C12H16O4S2/c1-3-5-12(8-16-2)7-10(13)9-4-6-17-11(9)18(12,14)15/h4,6H,3,5,7-8H2,1-2H3
InChIKeyALGYFPTXJGIDPY-UHFFFAOYSA-N
XLogP2.29
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(methoxymethyl)-7,7-dioxo-6-propyl-5H-thieno[2,3-b]thiopyran-4-one?
The IUPAC name of 6-(methoxymethyl)-7,7-dioxo-6-propyl-5H-thieno[2,3-b]thiopyran-4-one (CID 19086330) is 6-(methoxymethyl)-7,7-dioxo-6-propyl-5H-thieno[2,3-b]thiopyran-4-one.
What is the SMILES notation for 6-(methoxymethyl)-7,7-dioxo-6-propyl-5H-thieno[2,3-b]thiopyran-4-one?
The canonical SMILES for 6-(methoxymethyl)-7,7-dioxo-6-propyl-5H-thieno[2,3-b]thiopyran-4-one is CCCC1(COC)CC(=O)c2ccsc2S1(=O)=O.
What is the InChIKey of 6-(methoxymethyl)-7,7-dioxo-6-propyl-5H-thieno[2,3-b]thiopyran-4-one?
The InChIKey is ALGYFPTXJGIDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S2/c1-3-5-12(8-16-2)7-10(13)9-4-6-17-11(9)18(12,14)15/h4,6H,3,5,7-8H2,1-2H3.
What are the key properties of 6-(methoxymethyl)-7,7-dioxo-6-propyl-5H-thieno[2,3-b]thiopyran-4-one?
6-(methoxymethyl)-7,7-dioxo-6-propyl-5H-thieno[2,3-b]thiopyran-4-one has a molecular weight of 288.39 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(methoxymethyl)-7,7-dioxo-6-propyl-5H-thieno[2,3-b]thiopyran-4-one is sourced from PubChem (CID 19086330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).