(7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl) benzoate

C14H12O4S2 — CID 3512427

IUPAC(7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl) benzoate
SMILESO=C(OC1CCS(=O)(=O)c2sccc21)c1ccccc1
InChIInChI=1S/C14H12O4S2/c15-13(10-4-2-1-3-5-10)18-12-7-9-20(16,17)14-11(12)6-8-19-14/h1-6,8,12H,7,9H2
InChIKeyUASZOFQPEKXTOU-UHFFFAOYSA-N
MW308.38 g/mol
LogP2.82
Rot. Bonds2

About (7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl) benzoate

(7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl) benzoate (PubChem CID 3512427) has the molecular formula C14H12O4S2 and a molecular weight of 308.38 g/mol. Its IUPAC name is (7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl) benzoate.

Molecular Properties

Compound Name(7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl) benzoate
PubChem CID3512427
Molecular FormulaC14H12O4S2
Molecular Weight308.38 g/mol
Exact Mass308.02
IUPAC Name(7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl) benzoate
SMILESO=C(OC1CCS(=O)(=O)c2sccc21)c1ccccc1
InChIInChI=1S/C14H12O4S2/c15-13(10-4-2-1-3-5-10)18-12-7-9-20(16,17)14-11(12)6-8-19-14/h1-6,8,12H,7,9H2
InChIKeyUASZOFQPEKXTOU-UHFFFAOYSA-N
XLogP2.82
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl) benzoate?
The IUPAC name of (7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl) benzoate (CID 3512427) is (7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl) benzoate.
What is the SMILES notation for (7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl) benzoate?
The canonical SMILES for (7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl) benzoate is O=C(OC1CCS(=O)(=O)c2sccc21)c1ccccc1.
What is the InChIKey of (7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl) benzoate?
The InChIKey is UASZOFQPEKXTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O4S2/c15-13(10-4-2-1-3-5-10)18-12-7-9-20(16,17)14-11(12)6-8-19-14/h1-6,8,12H,7,9H2.
What are the key properties of (7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl) benzoate?
(7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl) benzoate has a molecular weight of 308.38 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl) benzoate is sourced from PubChem (CID 3512427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).