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

C11H14O4S2 — CID 19086327

IUPAC6-(hydroxymethyl)-7,7-dioxo-6-propyl-5H-thieno[2,3-b]thiopyran-4-one
SMILESCCCC1(CO)CC(=O)c2ccsc2S1(=O)=O
InChIInChI=1S/C11H14O4S2/c1-2-4-11(7-12)6-9(13)8-3-5-16-10(8)17(11,14)15/h3,5,12H,2,4,6-7H2,1H3
InChIKeyUDCLJHUPDMYDSS-UHFFFAOYSA-N
MW274.36 g/mol
LogP1.64
Rot. Bonds3

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

6-(hydroxymethyl)-7,7-dioxo-6-propyl-5H-thieno[2,3-b]thiopyran-4-one (PubChem CID 19086327) has the molecular formula C11H14O4S2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 6-(hydroxymethyl)-7,7-dioxo-6-propyl-5H-thieno[2,3-b]thiopyran-4-one.

Molecular Properties

Compound Name6-(hydroxymethyl)-7,7-dioxo-6-propyl-5H-thieno[2,3-b]thiopyran-4-one
PubChem CID19086327
Molecular FormulaC11H14O4S2
Molecular Weight274.36 g/mol
Exact Mass274.03
IUPAC Name6-(hydroxymethyl)-7,7-dioxo-6-propyl-5H-thieno[2,3-b]thiopyran-4-one
SMILESCCCC1(CO)CC(=O)c2ccsc2S1(=O)=O
InChIInChI=1S/C11H14O4S2/c1-2-4-11(7-12)6-9(13)8-3-5-16-10(8)17(11,14)15/h3,5,12H,2,4,6-7H2,1H3
InChIKeyUDCLJHUPDMYDSS-UHFFFAOYSA-N
XLogP1.64
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(hydroxymethyl)-7,7-dioxo-6-propyl-5H-thieno[2,3-b]thiopyran-4-one?
The IUPAC name of 6-(hydroxymethyl)-7,7-dioxo-6-propyl-5H-thieno[2,3-b]thiopyran-4-one (CID 19086327) is 6-(hydroxymethyl)-7,7-dioxo-6-propyl-5H-thieno[2,3-b]thiopyran-4-one.
What is the SMILES notation for 6-(hydroxymethyl)-7,7-dioxo-6-propyl-5H-thieno[2,3-b]thiopyran-4-one?
The canonical SMILES for 6-(hydroxymethyl)-7,7-dioxo-6-propyl-5H-thieno[2,3-b]thiopyran-4-one is CCCC1(CO)CC(=O)c2ccsc2S1(=O)=O.
What is the InChIKey of 6-(hydroxymethyl)-7,7-dioxo-6-propyl-5H-thieno[2,3-b]thiopyran-4-one?
The InChIKey is UDCLJHUPDMYDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4S2/c1-2-4-11(7-12)6-9(13)8-3-5-16-10(8)17(11,14)15/h3,5,12H,2,4,6-7H2,1H3.
What are the key properties of 6-(hydroxymethyl)-7,7-dioxo-6-propyl-5H-thieno[2,3-b]thiopyran-4-one?
6-(hydroxymethyl)-7,7-dioxo-6-propyl-5H-thieno[2,3-b]thiopyran-4-one has a molecular weight of 274.36 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hydroxymethyl)-7,7-dioxo-6-propyl-5H-thieno[2,3-b]thiopyran-4-one is sourced from PubChem (CID 19086327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).