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

C23H21F3O2S2 — CID 67484326

IUPAC5-[3-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpropyl]thiophene-2-carboxylic acid
SMILESCc1cc(SCCCc2ccc(C(=O)O)s2)cc(C)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H21F3O2S2/c1-14-12-19(29-11-3-4-18-9-10-20(30-18)22(27)28)13-15(2)21(14)16-5-7-17(8-6-16)23(24,25)26/h5-10,12-13H,3-4,11H2,1-2H3,(H,27,28)
InChIKeyGNSKAHQYZFVIOR-UHFFFAOYSA-N
MW450.55 g/mol
LogP7.47
Rot. Bonds7

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

5-[3-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpropyl]thiophene-2-carboxylic acid (PubChem CID 67484326) has the molecular formula C23H21F3O2S2 and a molecular weight of 450.55 g/mol. Its IUPAC name is 5-[3-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpropyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpropyl]thiophene-2-carboxylic acid
PubChem CID67484326
Molecular FormulaC23H21F3O2S2
Molecular Weight450.55 g/mol
Exact Mass450.09
IUPAC Name5-[3-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpropyl]thiophene-2-carboxylic acid
SMILESCc1cc(SCCCc2ccc(C(=O)O)s2)cc(C)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H21F3O2S2/c1-14-12-19(29-11-3-4-18-9-10-20(30-18)22(27)28)13-15(2)21(14)16-5-7-17(8-6-16)23(24,25)26/h5-10,12-13H,3-4,11H2,1-2H3,(H,27,28)
InChIKeyGNSKAHQYZFVIOR-UHFFFAOYSA-N
XLogP7.47
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.55
LogP ≤ 57.47
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-[3-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpropyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpropyl]thiophene-2-carboxylic acid (CID 67484326) is 5-[3-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpropyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpropyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpropyl]thiophene-2-carboxylic acid is Cc1cc(SCCCc2ccc(C(=O)O)s2)cc(C)c1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-[3-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpropyl]thiophene-2-carboxylic acid?
The InChIKey is GNSKAHQYZFVIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3O2S2/c1-14-12-19(29-11-3-4-18-9-10-20(30-18)22(27)28)13-15(2)21(14)16-5-7-17(8-6-16)23(24,25)26/h5-10,12-13H,3-4,11H2,1-2H3,(H,27,28).
What are the key properties of 5-[3-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpropyl]thiophene-2-carboxylic acid?
5-[3-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpropyl]thiophene-2-carboxylic acid has a molecular weight of 450.55 g/mol, XLogP of 7.47, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanylpropyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 67484326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).