6,7-dimethyl-2-(trifluoromethyl)-3,4-dihydro-2H-thiochromene-3-carboxylic acid

C13H13F3O2S — CID 22638949

IUPAC6,7-dimethyl-2-(trifluoromethyl)-3,4-dihydro-2H-thiochromene-3-carboxylic acid
SMILESCc1cc2c(cc1C)SC(C(F)(F)F)C(C(=O)O)C2
InChIInChI=1S/C13H13F3O2S/c1-6-3-8-5-9(12(17)18)11(13(14,15)16)19-10(8)4-7(6)2/h3-4,9,11H,5H2,1-2H3,(H,17,18)
InChIKeyBSZSUKYJGOCSAQ-UHFFFAOYSA-N
MW290.31 g/mol
LogP3.58
Rot. Bonds1

About 6,7-dimethyl-2-(trifluoromethyl)-3,4-dihydro-2H-thiochromene-3-carboxylic acid

6,7-dimethyl-2-(trifluoromethyl)-3,4-dihydro-2H-thiochromene-3-carboxylic acid (PubChem CID 22638949) has the molecular formula C13H13F3O2S and a molecular weight of 290.31 g/mol. Its IUPAC name is 6,7-dimethyl-2-(trifluoromethyl)-3,4-dihydro-2H-thiochromene-3-carboxylic acid.

Molecular Properties

Compound Name6,7-dimethyl-2-(trifluoromethyl)-3,4-dihydro-2H-thiochromene-3-carboxylic acid
PubChem CID22638949
Molecular FormulaC13H13F3O2S
Molecular Weight290.31 g/mol
Exact Mass290.06
IUPAC Name6,7-dimethyl-2-(trifluoromethyl)-3,4-dihydro-2H-thiochromene-3-carboxylic acid
SMILESCc1cc2c(cc1C)SC(C(F)(F)F)C(C(=O)O)C2
InChIInChI=1S/C13H13F3O2S/c1-6-3-8-5-9(12(17)18)11(13(14,15)16)19-10(8)4-7(6)2/h3-4,9,11H,5H2,1-2H3,(H,17,18)
InChIKeyBSZSUKYJGOCSAQ-UHFFFAOYSA-N
XLogP3.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethyl-2-(trifluoromethyl)-3,4-dihydro-2H-thiochromene-3-carboxylic acid?
The IUPAC name of 6,7-dimethyl-2-(trifluoromethyl)-3,4-dihydro-2H-thiochromene-3-carboxylic acid (CID 22638949) is 6,7-dimethyl-2-(trifluoromethyl)-3,4-dihydro-2H-thiochromene-3-carboxylic acid.
What is the SMILES notation for 6,7-dimethyl-2-(trifluoromethyl)-3,4-dihydro-2H-thiochromene-3-carboxylic acid?
The canonical SMILES for 6,7-dimethyl-2-(trifluoromethyl)-3,4-dihydro-2H-thiochromene-3-carboxylic acid is Cc1cc2c(cc1C)SC(C(F)(F)F)C(C(=O)O)C2.
What is the InChIKey of 6,7-dimethyl-2-(trifluoromethyl)-3,4-dihydro-2H-thiochromene-3-carboxylic acid?
The InChIKey is BSZSUKYJGOCSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O2S/c1-6-3-8-5-9(12(17)18)11(13(14,15)16)19-10(8)4-7(6)2/h3-4,9,11H,5H2,1-2H3,(H,17,18).
What are the key properties of 6,7-dimethyl-2-(trifluoromethyl)-3,4-dihydro-2H-thiochromene-3-carboxylic acid?
6,7-dimethyl-2-(trifluoromethyl)-3,4-dihydro-2H-thiochromene-3-carboxylic acid has a molecular weight of 290.31 g/mol, XLogP of 3.58, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-2-(trifluoromethyl)-3,4-dihydro-2H-thiochromene-3-carboxylic acid is sourced from PubChem (CID 22638949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).