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

C25H25F3O2S2 — CID 67485492

IUPAC5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpentyl]thiophene-2-carboxylic acid
SMILESCCCCC(Sc1cc(C)c(-c2ccc(C(F)(F)F)cc2)c(C)c1)c1ccc(C(=O)O)s1
InChIInChI=1S/C25H25F3O2S2/c1-4-5-6-20(21-11-12-22(32-21)24(29)30)31-19-13-15(2)23(16(3)14-19)17-7-9-18(10-8-17)25(26,27)28/h7-14,20H,4-6H2,1-3H3,(H,29,30)
InChIKeyDIOSCFXEHMATBI-UHFFFAOYSA-N
MW478.60 g/mol
LogP8.77
Rot. Bonds8

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

5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpentyl]thiophene-2-carboxylic acid (PubChem CID 67485492) has the molecular formula C25H25F3O2S2 and a molecular weight of 478.60 g/mol. Its IUPAC name is 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpentyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpentyl]thiophene-2-carboxylic acid
PubChem CID67485492
Molecular FormulaC25H25F3O2S2
Molecular Weight478.60 g/mol
Exact Mass478.12
IUPAC Name5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpentyl]thiophene-2-carboxylic acid
SMILESCCCCC(Sc1cc(C)c(-c2ccc(C(F)(F)F)cc2)c(C)c1)c1ccc(C(=O)O)s1
InChIInChI=1S/C25H25F3O2S2/c1-4-5-6-20(21-11-12-22(32-21)24(29)30)31-19-13-15(2)23(16(3)14-19)17-7-9-18(10-8-17)25(26,27)28/h7-14,20H,4-6H2,1-3H3,(H,29,30)
InChIKeyDIOSCFXEHMATBI-UHFFFAOYSA-N
XLogP8.77
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.60
LogP ≤ 58.77
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]sulfanylpentyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpentyl]thiophene-2-carboxylic acid (CID 67485492) is 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpentyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpentyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpentyl]thiophene-2-carboxylic acid is CCCCC(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]sulfanylpentyl]thiophene-2-carboxylic acid?
The InChIKey is DIOSCFXEHMATBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3O2S2/c1-4-5-6-20(21-11-12-22(32-21)24(29)30)31-19-13-15(2)23(16(3)14-19)17-7-9-18(10-8-17)25(26,27)28/h7-14,20H,4-6H2,1-3H3,(H,29,30).
What are the key properties of 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpentyl]thiophene-2-carboxylic acid?
5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpentyl]thiophene-2-carboxylic acid has a molecular weight of 478.60 g/mol, XLogP of 8.77, 8 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]sulfanylpentyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 67485492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).