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

C25H25F3O2S2 — CID 67485494

IUPAC5-[5-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpentyl]thiophene-2-carboxylic acid
SMILESCc1cc(SCCCCCc2ccc(C(=O)O)s2)cc(C)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H25F3O2S2/c1-16-14-21(31-13-5-3-4-6-20-11-12-22(32-20)24(29)30)15-17(2)23(16)18-7-9-19(10-8-18)25(26,27)28/h7-12,14-15H,3-6,13H2,1-2H3,(H,29,30)
InChIKeyJGDAZDWGLCIIIT-UHFFFAOYSA-N
MW478.60 g/mol
LogP8.25
Rot. Bonds9

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

5-[5-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpentyl]thiophene-2-carboxylic acid (PubChem CID 67485494) has the molecular formula C25H25F3O2S2 and a molecular weight of 478.60 g/mol. Its IUPAC name is 5-[5-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpentyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[5-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpentyl]thiophene-2-carboxylic acid
PubChem CID67485494
Molecular FormulaC25H25F3O2S2
Molecular Weight478.60 g/mol
Exact Mass478.12
IUPAC Name5-[5-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpentyl]thiophene-2-carboxylic acid
SMILESCc1cc(SCCCCCc2ccc(C(=O)O)s2)cc(C)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H25F3O2S2/c1-16-14-21(31-13-5-3-4-6-20-11-12-22(32-20)24(29)30)15-17(2)23(16)18-7-9-19(10-8-18)25(26,27)28/h7-12,14-15H,3-6,13H2,1-2H3,(H,29,30)
InChIKeyJGDAZDWGLCIIIT-UHFFFAOYSA-N
XLogP8.25
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.60
LogP ≤ 58.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpentyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[5-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpentyl]thiophene-2-carboxylic acid (CID 67485494) is 5-[5-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpentyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[5-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpentyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[5-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpentyl]thiophene-2-carboxylic acid is Cc1cc(SCCCCCc2ccc(C(=O)O)s2)cc(C)c1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-[5-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpentyl]thiophene-2-carboxylic acid?
The InChIKey is JGDAZDWGLCIIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3O2S2/c1-16-14-21(31-13-5-3-4-6-20-11-12-22(32-20)24(29)30)15-17(2)23(16)18-7-9-19(10-8-18)25(26,27)28/h7-12,14-15H,3-6,13H2,1-2H3,(H,29,30).
What are the key properties of 5-[5-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpentyl]thiophene-2-carboxylic acid?
5-[5-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpentyl]thiophene-2-carboxylic acid has a molecular weight of 478.60 g/mol, XLogP of 8.25, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpentyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 67485494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).