6,7,8-trifluoro-4H-thieno[3,2-c]thiochromene-2-carboxylic acid

C12H5F3O2S2 — CID 127025514

IUPAC6,7,8-trifluoro-4H-thieno[3,2-c]thiochromene-2-carboxylic acid
SMILESO=C(O)c1cc2c(s1)-c1cc(F)c(F)c(F)c1SC2
InChIInChI=1S/C12H5F3O2S2/c13-6-2-5-10-4(1-7(19-10)12(16)17)3-18-11(5)9(15)8(6)14/h1-2H,3H2,(H,16,17)
InChIKeyFJWDTAJDIBOAHI-UHFFFAOYSA-N
MW302.30 g/mol
LogP4.14
Rot. Bonds1

About 6,7,8-trifluoro-4H-thieno[3,2-c]thiochromene-2-carboxylic acid

6,7,8-trifluoro-4H-thieno[3,2-c]thiochromene-2-carboxylic acid (PubChem CID 127025514) has the molecular formula C12H5F3O2S2 and a molecular weight of 302.30 g/mol. Its IUPAC name is 6,7,8-trifluoro-4H-thieno[3,2-c]thiochromene-2-carboxylic acid.

Molecular Properties

Compound Name6,7,8-trifluoro-4H-thieno[3,2-c]thiochromene-2-carboxylic acid
PubChem CID127025514
Molecular FormulaC12H5F3O2S2
Molecular Weight302.30 g/mol
Exact Mass301.97
IUPAC Name6,7,8-trifluoro-4H-thieno[3,2-c]thiochromene-2-carboxylic acid
SMILESO=C(O)c1cc2c(s1)-c1cc(F)c(F)c(F)c1SC2
InChIInChI=1S/C12H5F3O2S2/c13-6-2-5-10-4(1-7(19-10)12(16)17)3-18-11(5)9(15)8(6)14/h1-2H,3H2,(H,16,17)
InChIKeyFJWDTAJDIBOAHI-UHFFFAOYSA-N
XLogP4.14
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,7,8-trifluoro-4H-thieno[3,2-c]thiochromene-2-carboxylic acid?
The IUPAC name of 6,7,8-trifluoro-4H-thieno[3,2-c]thiochromene-2-carboxylic acid (CID 127025514) is 6,7,8-trifluoro-4H-thieno[3,2-c]thiochromene-2-carboxylic acid.
What is the SMILES notation for 6,7,8-trifluoro-4H-thieno[3,2-c]thiochromene-2-carboxylic acid?
The canonical SMILES for 6,7,8-trifluoro-4H-thieno[3,2-c]thiochromene-2-carboxylic acid is O=C(O)c1cc2c(s1)-c1cc(F)c(F)c(F)c1SC2.
What is the InChIKey of 6,7,8-trifluoro-4H-thieno[3,2-c]thiochromene-2-carboxylic acid?
The InChIKey is FJWDTAJDIBOAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5F3O2S2/c13-6-2-5-10-4(1-7(19-10)12(16)17)3-18-11(5)9(15)8(6)14/h1-2H,3H2,(H,16,17).
What are the key properties of 6,7,8-trifluoro-4H-thieno[3,2-c]thiochromene-2-carboxylic acid?
6,7,8-trifluoro-4H-thieno[3,2-c]thiochromene-2-carboxylic acid has a molecular weight of 302.30 g/mol, XLogP of 4.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,8-trifluoro-4H-thieno[3,2-c]thiochromene-2-carboxylic acid is sourced from PubChem (CID 127025514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).