3-(hydroxymethyl)-5-methyl-2,3-dihydrothiochromen-4-one;3-(trifluoromethyl)benzoic acid

C19H17F3O4S — CID 69255563

IUPAC3-(hydroxymethyl)-5-methyl-2,3-dihydrothiochromen-4-one;3-(trifluoromethyl)benzoic acid
SMILESCc1cccc2c1C(=O)C(CO)CS2.O=C(O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H12O2S.C8H5F3O2/c1-7-3-2-4-9-10(7)11(13)8(5-12)6-14-9;9-8(10,11)6-3-1-2-5(4-6)7(12)13/h2-4,8,12H,5-6H2,1H3;1-4H,(H,12,13)
InChIKeyJWHHSTAARMHSMG-UHFFFAOYSA-N
MW398.40 g/mol
LogP4.30
Rot. Bonds2

About 3-(hydroxymethyl)-5-methyl-2,3-dihydrothiochromen-4-one;3-(trifluoromethyl)benzoic acid

3-(hydroxymethyl)-5-methyl-2,3-dihydrothiochromen-4-one;3-(trifluoromethyl)benzoic acid (PubChem CID 69255563) has the molecular formula C19H17F3O4S and a molecular weight of 398.40 g/mol. Its IUPAC name is 3-(hydroxymethyl)-5-methyl-2,3-dihydrothiochromen-4-one;3-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name3-(hydroxymethyl)-5-methyl-2,3-dihydrothiochromen-4-one;3-(trifluoromethyl)benzoic acid
PubChem CID69255563
Molecular FormulaC19H17F3O4S
Molecular Weight398.40 g/mol
Exact Mass398.08
IUPAC Name3-(hydroxymethyl)-5-methyl-2,3-dihydrothiochromen-4-one;3-(trifluoromethyl)benzoic acid
SMILESCc1cccc2c1C(=O)C(CO)CS2.O=C(O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H12O2S.C8H5F3O2/c1-7-3-2-4-9-10(7)11(13)8(5-12)6-14-9;9-8(10,11)6-3-1-2-5(4-6)7(12)13/h2-4,8,12H,5-6H2,1H3;1-4H,(H,12,13)
InChIKeyJWHHSTAARMHSMG-UHFFFAOYSA-N
XLogP4.30
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.40
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-5-methyl-2,3-dihydrothiochromen-4-one;3-(trifluoromethyl)benzoic acid?
The IUPAC name of 3-(hydroxymethyl)-5-methyl-2,3-dihydrothiochromen-4-one;3-(trifluoromethyl)benzoic acid (CID 69255563) is 3-(hydroxymethyl)-5-methyl-2,3-dihydrothiochromen-4-one;3-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 3-(hydroxymethyl)-5-methyl-2,3-dihydrothiochromen-4-one;3-(trifluoromethyl)benzoic acid?
The canonical SMILES for 3-(hydroxymethyl)-5-methyl-2,3-dihydrothiochromen-4-one;3-(trifluoromethyl)benzoic acid is Cc1cccc2c1C(=O)C(CO)CS2.O=C(O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-(hydroxymethyl)-5-methyl-2,3-dihydrothiochromen-4-one;3-(trifluoromethyl)benzoic acid?
The InChIKey is JWHHSTAARMHSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2S.C8H5F3O2/c1-7-3-2-4-9-10(7)11(13)8(5-12)6-14-9;9-8(10,11)6-3-1-2-5(4-6)7(12)13/h2-4,8,12H,5-6H2,1H3;1-4H,(H,12,13).
What are the key properties of 3-(hydroxymethyl)-5-methyl-2,3-dihydrothiochromen-4-one;3-(trifluoromethyl)benzoic acid?
3-(hydroxymethyl)-5-methyl-2,3-dihydrothiochromen-4-one;3-(trifluoromethyl)benzoic acid has a molecular weight of 398.40 g/mol, XLogP of 4.30, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-5-methyl-2,3-dihydrothiochromen-4-one;3-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 69255563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).