5-(4-bromophenyl)sulfanyl-2-methylsulfanylpyrimidine-4-carboxylic acid

C12H9BrN2O2S2 — CID 3046186

IUPAC5-(4-bromophenyl)sulfanyl-2-methylsulfanylpyrimidine-4-carboxylic acid
SMILESCSc1ncc(Sc2ccc(Br)cc2)c(C(=O)O)n1
InChIInChI=1S/C12H9BrN2O2S2/c1-18-12-14-6-9(10(15-12)11(16)17)19-8-4-2-7(13)3-5-8/h2-6H,1H3,(H,16,17)
InChIKeySKVSZJLUPZCHIL-UHFFFAOYSA-N
MW357.25 g/mol
LogP3.81
Rot. Bonds4

About 5-(4-bromophenyl)sulfanyl-2-methylsulfanylpyrimidine-4-carboxylic acid

5-(4-bromophenyl)sulfanyl-2-methylsulfanylpyrimidine-4-carboxylic acid (PubChem CID 3046186) has the molecular formula C12H9BrN2O2S2 and a molecular weight of 357.25 g/mol. Its IUPAC name is 5-(4-bromophenyl)sulfanyl-2-methylsulfanylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-(4-bromophenyl)sulfanyl-2-methylsulfanylpyrimidine-4-carboxylic acid
PubChem CID3046186
Molecular FormulaC12H9BrN2O2S2
Molecular Weight357.25 g/mol
Exact Mass355.93
IUPAC Name5-(4-bromophenyl)sulfanyl-2-methylsulfanylpyrimidine-4-carboxylic acid
SMILESCSc1ncc(Sc2ccc(Br)cc2)c(C(=O)O)n1
InChIInChI=1S/C12H9BrN2O2S2/c1-18-12-14-6-9(10(15-12)11(16)17)19-8-4-2-7(13)3-5-8/h2-6H,1H3,(H,16,17)
InChIKeySKVSZJLUPZCHIL-UHFFFAOYSA-N
XLogP3.81
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)sulfanyl-2-methylsulfanylpyrimidine-4-carboxylic acid?
The IUPAC name of 5-(4-bromophenyl)sulfanyl-2-methylsulfanylpyrimidine-4-carboxylic acid (CID 3046186) is 5-(4-bromophenyl)sulfanyl-2-methylsulfanylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-(4-bromophenyl)sulfanyl-2-methylsulfanylpyrimidine-4-carboxylic acid?
The canonical SMILES for 5-(4-bromophenyl)sulfanyl-2-methylsulfanylpyrimidine-4-carboxylic acid is CSc1ncc(Sc2ccc(Br)cc2)c(C(=O)O)n1.
What is the InChIKey of 5-(4-bromophenyl)sulfanyl-2-methylsulfanylpyrimidine-4-carboxylic acid?
The InChIKey is SKVSZJLUPZCHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O2S2/c1-18-12-14-6-9(10(15-12)11(16)17)19-8-4-2-7(13)3-5-8/h2-6H,1H3,(H,16,17).
What are the key properties of 5-(4-bromophenyl)sulfanyl-2-methylsulfanylpyrimidine-4-carboxylic acid?
5-(4-bromophenyl)sulfanyl-2-methylsulfanylpyrimidine-4-carboxylic acid has a molecular weight of 357.25 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)sulfanyl-2-methylsulfanylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 3046186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).