5-[1-(4-bromo-3,5-dimethylphenyl)sulfanyl-3,3-dimethylbutyl]thiophene-2-carboxylic acid

C19H23BrO2S2 — CID 67484871

IUPAC5-[1-(4-bromo-3,5-dimethylphenyl)sulfanyl-3,3-dimethylbutyl]thiophene-2-carboxylic acid
SMILESCc1cc(SC(CC(C)(C)C)c2ccc(C(=O)O)s2)cc(C)c1Br
InChIInChI=1S/C19H23BrO2S2/c1-11-8-13(9-12(2)17(11)20)23-16(10-19(3,4)5)14-6-7-15(24-14)18(21)22/h6-9,16H,10H2,1-5H3,(H,21,22)
InChIKeyZXWKBVHBJUAECP-UHFFFAOYSA-N
MW427.43 g/mol
LogP7.10
Rot. Bonds5

About 5-[1-(4-bromo-3,5-dimethylphenyl)sulfanyl-3,3-dimethylbutyl]thiophene-2-carboxylic acid

5-[1-(4-bromo-3,5-dimethylphenyl)sulfanyl-3,3-dimethylbutyl]thiophene-2-carboxylic acid (PubChem CID 67484871) has the molecular formula C19H23BrO2S2 and a molecular weight of 427.43 g/mol. Its IUPAC name is 5-[1-(4-bromo-3,5-dimethylphenyl)sulfanyl-3,3-dimethylbutyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-(4-bromo-3,5-dimethylphenyl)sulfanyl-3,3-dimethylbutyl]thiophene-2-carboxylic acid
PubChem CID67484871
Molecular FormulaC19H23BrO2S2
Molecular Weight427.43 g/mol
Exact Mass426.03
IUPAC Name5-[1-(4-bromo-3,5-dimethylphenyl)sulfanyl-3,3-dimethylbutyl]thiophene-2-carboxylic acid
SMILESCc1cc(SC(CC(C)(C)C)c2ccc(C(=O)O)s2)cc(C)c1Br
InChIInChI=1S/C19H23BrO2S2/c1-11-8-13(9-12(2)17(11)20)23-16(10-19(3,4)5)14-6-7-15(24-14)18(21)22/h6-9,16H,10H2,1-5H3,(H,21,22)
InChIKeyZXWKBVHBJUAECP-UHFFFAOYSA-N
XLogP7.10
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.43
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-bromo-3,5-dimethylphenyl)sulfanyl-3,3-dimethylbutyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[1-(4-bromo-3,5-dimethylphenyl)sulfanyl-3,3-dimethylbutyl]thiophene-2-carboxylic acid (CID 67484871) is 5-[1-(4-bromo-3,5-dimethylphenyl)sulfanyl-3,3-dimethylbutyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[1-(4-bromo-3,5-dimethylphenyl)sulfanyl-3,3-dimethylbutyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[1-(4-bromo-3,5-dimethylphenyl)sulfanyl-3,3-dimethylbutyl]thiophene-2-carboxylic acid is Cc1cc(SC(CC(C)(C)C)c2ccc(C(=O)O)s2)cc(C)c1Br.
What is the InChIKey of 5-[1-(4-bromo-3,5-dimethylphenyl)sulfanyl-3,3-dimethylbutyl]thiophene-2-carboxylic acid?
The InChIKey is ZXWKBVHBJUAECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrO2S2/c1-11-8-13(9-12(2)17(11)20)23-16(10-19(3,4)5)14-6-7-15(24-14)18(21)22/h6-9,16H,10H2,1-5H3,(H,21,22).
What are the key properties of 5-[1-(4-bromo-3,5-dimethylphenyl)sulfanyl-3,3-dimethylbutyl]thiophene-2-carboxylic acid?
5-[1-(4-bromo-3,5-dimethylphenyl)sulfanyl-3,3-dimethylbutyl]thiophene-2-carboxylic acid has a molecular weight of 427.43 g/mol, XLogP of 7.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-bromo-3,5-dimethylphenyl)sulfanyl-3,3-dimethylbutyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 67484871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).