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

C24H23F3O2S2 — CID 67485560

IUPAC5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-2-methylpropyl]thiophene-2-carboxylic acid
SMILESCc1cc(SC(c2ccc(C(=O)O)s2)C(C)C)cc(C)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H23F3O2S2/c1-13(2)22(19-9-10-20(31-19)23(28)29)30-18-11-14(3)21(15(4)12-18)16-5-7-17(8-6-16)24(25,26)27/h5-13,22H,1-4H3,(H,28,29)
InChIKeyGHHDWIPKLMPSGL-UHFFFAOYSA-N
MW464.57 g/mol
LogP8.24
Rot. Bonds6

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

5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-2-methylpropyl]thiophene-2-carboxylic acid (PubChem CID 67485560) has the molecular formula C24H23F3O2S2 and a molecular weight of 464.57 g/mol. Its IUPAC name is 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-2-methylpropyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-2-methylpropyl]thiophene-2-carboxylic acid
PubChem CID67485560
Molecular FormulaC24H23F3O2S2
Molecular Weight464.57 g/mol
Exact Mass464.11
IUPAC Name5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-2-methylpropyl]thiophene-2-carboxylic acid
SMILESCc1cc(SC(c2ccc(C(=O)O)s2)C(C)C)cc(C)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H23F3O2S2/c1-13(2)22(19-9-10-20(31-19)23(28)29)30-18-11-14(3)21(15(4)12-18)16-5-7-17(8-6-16)24(25,26)27/h5-13,22H,1-4H3,(H,28,29)
InChIKeyGHHDWIPKLMPSGL-UHFFFAOYSA-N
XLogP8.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.57
LogP ≤ 58.24
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]sulfanyl-2-methylpropyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-2-methylpropyl]thiophene-2-carboxylic acid (CID 67485560) is 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-2-methylpropyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-2-methylpropyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-2-methylpropyl]thiophene-2-carboxylic acid is Cc1cc(SC(c2ccc(C(=O)O)s2)C(C)C)cc(C)c1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-2-methylpropyl]thiophene-2-carboxylic acid?
The InChIKey is GHHDWIPKLMPSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3O2S2/c1-13(2)22(19-9-10-20(31-19)23(28)29)30-18-11-14(3)21(15(4)12-18)16-5-7-17(8-6-16)24(25,26)27/h5-13,22H,1-4H3,(H,28,29).
What are the key properties of 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-2-methylpropyl]thiophene-2-carboxylic acid?
5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-2-methylpropyl]thiophene-2-carboxylic acid has a molecular weight of 464.57 g/mol, XLogP of 8.24, 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]sulfanyl-2-methylpropyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 67485560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).