3-[(3,4-dibromophenyl)methylsulfanyl]thiophene-2-carboxylic acid

C12H8Br2O2S2 — CID 54757810

IUPAC3-[(3,4-dibromophenyl)methylsulfanyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1SCc1ccc(Br)c(Br)c1
InChIInChI=1S/C12H8Br2O2S2/c13-8-2-1-7(5-9(8)14)6-18-10-3-4-17-11(10)12(15)16/h1-5H,6H2,(H,15,16)
InChIKeySKISQMPDIKJOPD-UHFFFAOYSA-N
MW408.14 g/mol
LogP5.26
Rot. Bonds4

About 3-[(3,4-dibromophenyl)methylsulfanyl]thiophene-2-carboxylic acid

3-[(3,4-dibromophenyl)methylsulfanyl]thiophene-2-carboxylic acid (PubChem CID 54757810) has the molecular formula C12H8Br2O2S2 and a molecular weight of 408.14 g/mol. Its IUPAC name is 3-[(3,4-dibromophenyl)methylsulfanyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3,4-dibromophenyl)methylsulfanyl]thiophene-2-carboxylic acid
PubChem CID54757810
Molecular FormulaC12H8Br2O2S2
Molecular Weight408.14 g/mol
Exact Mass405.83
IUPAC Name3-[(3,4-dibromophenyl)methylsulfanyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1SCc1ccc(Br)c(Br)c1
InChIInChI=1S/C12H8Br2O2S2/c13-8-2-1-7(5-9(8)14)6-18-10-3-4-17-11(10)12(15)16/h1-5H,6H2,(H,15,16)
InChIKeySKISQMPDIKJOPD-UHFFFAOYSA-N
XLogP5.26
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.14
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dibromophenyl)methylsulfanyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(3,4-dibromophenyl)methylsulfanyl]thiophene-2-carboxylic acid (CID 54757810) is 3-[(3,4-dibromophenyl)methylsulfanyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(3,4-dibromophenyl)methylsulfanyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(3,4-dibromophenyl)methylsulfanyl]thiophene-2-carboxylic acid is O=C(O)c1sccc1SCc1ccc(Br)c(Br)c1.
What is the InChIKey of 3-[(3,4-dibromophenyl)methylsulfanyl]thiophene-2-carboxylic acid?
The InChIKey is SKISQMPDIKJOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Br2O2S2/c13-8-2-1-7(5-9(8)14)6-18-10-3-4-17-11(10)12(15)16/h1-5H,6H2,(H,15,16).
What are the key properties of 3-[(3,4-dibromophenyl)methylsulfanyl]thiophene-2-carboxylic acid?
3-[(3,4-dibromophenyl)methylsulfanyl]thiophene-2-carboxylic acid has a molecular weight of 408.14 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dibromophenyl)methylsulfanyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 54757810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).