6,9-difluoro-4H-thieno[3,2-c]thiochromene-2-carboxylic acid

C12H6F2O2S2 — CID 71059607

IUPAC6,9-difluoro-4H-thieno[3,2-c]thiochromene-2-carboxylic acid
SMILESO=C(O)c1cc2c(s1)-c1c(F)ccc(F)c1SC2
InChIInChI=1S/C12H6F2O2S2/c13-6-1-2-7(14)11-9(6)10-5(4-17-11)3-8(18-10)12(15)16/h1-3H,4H2,(H,15,16)
InChIKeyLYSJOHIDIRBSQW-UHFFFAOYSA-N
MW284.31 g/mol
LogP4.00
Rot. Bonds1

About 6,9-difluoro-4H-thieno[3,2-c]thiochromene-2-carboxylic acid

6,9-difluoro-4H-thieno[3,2-c]thiochromene-2-carboxylic acid (PubChem CID 71059607) has the molecular formula C12H6F2O2S2 and a molecular weight of 284.31 g/mol. Its IUPAC name is 6,9-difluoro-4H-thieno[3,2-c]thiochromene-2-carboxylic acid.

Molecular Properties

Compound Name6,9-difluoro-4H-thieno[3,2-c]thiochromene-2-carboxylic acid
PubChem CID71059607
Molecular FormulaC12H6F2O2S2
Molecular Weight284.31 g/mol
Exact Mass283.98
IUPAC Name6,9-difluoro-4H-thieno[3,2-c]thiochromene-2-carboxylic acid
SMILESO=C(O)c1cc2c(s1)-c1c(F)ccc(F)c1SC2
InChIInChI=1S/C12H6F2O2S2/c13-6-1-2-7(14)11-9(6)10-5(4-17-11)3-8(18-10)12(15)16/h1-3H,4H2,(H,15,16)
InChIKeyLYSJOHIDIRBSQW-UHFFFAOYSA-N
XLogP4.00
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,9-difluoro-4H-thieno[3,2-c]thiochromene-2-carboxylic acid?
The IUPAC name of 6,9-difluoro-4H-thieno[3,2-c]thiochromene-2-carboxylic acid (CID 71059607) is 6,9-difluoro-4H-thieno[3,2-c]thiochromene-2-carboxylic acid.
What is the SMILES notation for 6,9-difluoro-4H-thieno[3,2-c]thiochromene-2-carboxylic acid?
The canonical SMILES for 6,9-difluoro-4H-thieno[3,2-c]thiochromene-2-carboxylic acid is O=C(O)c1cc2c(s1)-c1c(F)ccc(F)c1SC2.
What is the InChIKey of 6,9-difluoro-4H-thieno[3,2-c]thiochromene-2-carboxylic acid?
The InChIKey is LYSJOHIDIRBSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F2O2S2/c13-6-1-2-7(14)11-9(6)10-5(4-17-11)3-8(18-10)12(15)16/h1-3H,4H2,(H,15,16).
What are the key properties of 6,9-difluoro-4H-thieno[3,2-c]thiochromene-2-carboxylic acid?
6,9-difluoro-4H-thieno[3,2-c]thiochromene-2-carboxylic acid has a molecular weight of 284.31 g/mol, XLogP of 4.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,9-difluoro-4H-thieno[3,2-c]thiochromene-2-carboxylic acid is sourced from PubChem (CID 71059607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).