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

C26H27F3O2S2 — CID 67485740

IUPAC5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-3,3-dimethylbutyl]thiophene-2-carboxylic acid
SMILESCc1cc(SC(CC(C)(C)C)c2ccc(C(=O)O)s2)cc(C)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H27F3O2S2/c1-15-12-19(13-16(2)23(15)17-6-8-18(9-7-17)26(27,28)29)32-22(14-25(3,4)5)20-10-11-21(33-20)24(30)31/h6-13,22H,14H2,1-5H3,(H,30,31)
InChIKeyYMHADMJCEKRNFK-UHFFFAOYSA-N
MW492.63 g/mol
LogP9.02
Rot. Bonds6

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

5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-3,3-dimethylbutyl]thiophene-2-carboxylic acid (PubChem CID 67485740) has the molecular formula C26H27F3O2S2 and a molecular weight of 492.63 g/mol. Its IUPAC name is 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-3,3-dimethylbutyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-3,3-dimethylbutyl]thiophene-2-carboxylic acid
PubChem CID67485740
Molecular FormulaC26H27F3O2S2
Molecular Weight492.63 g/mol
Exact Mass492.14
IUPAC Name5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-3,3-dimethylbutyl]thiophene-2-carboxylic acid
SMILESCc1cc(SC(CC(C)(C)C)c2ccc(C(=O)O)s2)cc(C)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H27F3O2S2/c1-15-12-19(13-16(2)23(15)17-6-8-18(9-7-17)26(27,28)29)32-22(14-25(3,4)5)20-10-11-21(33-20)24(30)31/h6-13,22H,14H2,1-5H3,(H,30,31)
InChIKeyYMHADMJCEKRNFK-UHFFFAOYSA-N
XLogP9.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.63
LogP ≤ 59.02
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-3,3-dimethylbutyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-3,3-dimethylbutyl]thiophene-2-carboxylic acid (CID 67485740) is 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-3,3-dimethylbutyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-3,3-dimethylbutyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-3,3-dimethylbutyl]thiophene-2-carboxylic acid is Cc1cc(SC(CC(C)(C)C)c2ccc(C(=O)O)s2)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-3,3-dimethylbutyl]thiophene-2-carboxylic acid?
The InChIKey is YMHADMJCEKRNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3O2S2/c1-15-12-19(13-16(2)23(15)17-6-8-18(9-7-17)26(27,28)29)32-22(14-25(3,4)5)20-10-11-21(33-20)24(30)31/h6-13,22H,14H2,1-5H3,(H,30,31).
What are the key properties of 5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-3,3-dimethylbutyl]thiophene-2-carboxylic acid?
5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-3,3-dimethylbutyl]thiophene-2-carboxylic acid has a molecular weight of 492.63 g/mol, XLogP of 9.02, 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-3,3-dimethylbutyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 67485740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).