5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpropyl]thiophene-2-carboxylic acid

C23H21F3O2S2 — CID 67484325

IUPAC5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpropyl]thiophene-2-carboxylic acid
SMILESCCC(Sc1cc(C)c(-c2ccc(C(F)(F)F)cc2)c(C)c1)c1ccc(C(=O)O)s1
InChIInChI=1S/C23H21F3O2S2/c1-4-18(19-9-10-20(30-19)22(27)28)29-17-11-13(2)21(14(3)12-17)15-5-7-16(8-6-15)23(24,25)26/h5-12,18H,4H2,1-3H3,(H,27,28)
InChIKeyLIOJKMCXRVSKGT-UHFFFAOYSA-N
MW450.55 g/mol
LogP7.99
Rot. Bonds6

About 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpropyl]thiophene-2-carboxylic acid

5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpropyl]thiophene-2-carboxylic acid (PubChem CID 67484325) has the molecular formula C23H21F3O2S2 and a molecular weight of 450.55 g/mol. Its IUPAC name is 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpropyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpropyl]thiophene-2-carboxylic acid
PubChem CID67484325
Molecular FormulaC23H21F3O2S2
Molecular Weight450.55 g/mol
Exact Mass450.09
IUPAC Name5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpropyl]thiophene-2-carboxylic acid
SMILESCCC(Sc1cc(C)c(-c2ccc(C(F)(F)F)cc2)c(C)c1)c1ccc(C(=O)O)s1
InChIInChI=1S/C23H21F3O2S2/c1-4-18(19-9-10-20(30-19)22(27)28)29-17-11-13(2)21(14(3)12-17)15-5-7-16(8-6-15)23(24,25)26/h5-12,18H,4H2,1-3H3,(H,27,28)
InChIKeyLIOJKMCXRVSKGT-UHFFFAOYSA-N
XLogP7.99
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.55
LogP ≤ 57.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpropyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpropyl]thiophene-2-carboxylic acid (CID 67484325) is 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpropyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpropyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpropyl]thiophene-2-carboxylic acid is CCC(Sc1cc(C)c(-c2ccc(C(F)(F)F)cc2)c(C)c1)c1ccc(C(=O)O)s1.
What is the InChIKey of 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpropyl]thiophene-2-carboxylic acid?
The InChIKey is LIOJKMCXRVSKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3O2S2/c1-4-18(19-9-10-20(30-19)22(27)28)29-17-11-13(2)21(14(3)12-17)15-5-7-16(8-6-15)23(24,25)26/h5-12,18H,4H2,1-3H3,(H,27,28).
What are the key properties of 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpropyl]thiophene-2-carboxylic acid?
5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpropyl]thiophene-2-carboxylic acid has a molecular weight of 450.55 g/mol, XLogP of 7.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpropyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 67484325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).