methyl 8-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxylate

C13H9ClO4S2 — CID 2739669

IUPACmethyl 8-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxylate
SMILESCOC(=O)c1cc2c(s1)-c1cc(Cl)ccc1S(=O)(=O)C2
InChIInChI=1S/C13H9ClO4S2/c1-18-13(15)10-4-7-6-20(16,17)11-3-2-8(14)5-9(11)12(7)19-10/h2-5H,6H2,1H3
InChIKeyFFZLAKKWPAAFOQ-UHFFFAOYSA-N
MW328.80 g/mol
LogP3.14
Rot. Bonds1

About methyl 8-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxylate

methyl 8-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxylate (PubChem CID 2739669) has the molecular formula C13H9ClO4S2 and a molecular weight of 328.80 g/mol. Its IUPAC name is methyl 8-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxylate.

Molecular Properties

Compound Namemethyl 8-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxylate
PubChem CID2739669
Molecular FormulaC13H9ClO4S2
Molecular Weight328.80 g/mol
Exact Mass327.96
IUPAC Namemethyl 8-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxylate
SMILESCOC(=O)c1cc2c(s1)-c1cc(Cl)ccc1S(=O)(=O)C2
InChIInChI=1S/C13H9ClO4S2/c1-18-13(15)10-4-7-6-20(16,17)11-3-2-8(14)5-9(11)12(7)19-10/h2-5H,6H2,1H3
InChIKeyFFZLAKKWPAAFOQ-UHFFFAOYSA-N
XLogP3.14
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 8-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxylate?
The IUPAC name of methyl 8-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxylate (CID 2739669) is methyl 8-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxylate.
What is the SMILES notation for methyl 8-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxylate?
The canonical SMILES for methyl 8-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxylate is COC(=O)c1cc2c(s1)-c1cc(Cl)ccc1S(=O)(=O)C2.
What is the InChIKey of methyl 8-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxylate?
The InChIKey is FFZLAKKWPAAFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClO4S2/c1-18-13(15)10-4-7-6-20(16,17)11-3-2-8(14)5-9(11)12(7)19-10/h2-5H,6H2,1H3.
What are the key properties of methyl 8-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxylate?
methyl 8-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxylate has a molecular weight of 328.80 g/mol, XLogP of 3.14, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxylate is sourced from PubChem (CID 2739669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).