2-benzylsulfanyl-5-bromopyrimidine-4-carboxylic acid

C12H9BrN2O2S — CID 35672183

IUPAC2-benzylsulfanyl-5-bromopyrimidine-4-carboxylic acid
SMILESO=C(O)c1nc(SCc2ccccc2)ncc1Br
InChIInChI=1S/C12H9BrN2O2S/c13-9-6-14-12(15-10(9)11(16)17)18-7-8-4-2-1-3-5-8/h1-6H,7H2,(H,16,17)
InChIKeyJODADVAEKGWGHZ-UHFFFAOYSA-N
MW325.19 g/mol
LogP3.23
Rot. Bonds4

About 2-benzylsulfanyl-5-bromopyrimidine-4-carboxylic acid

2-benzylsulfanyl-5-bromopyrimidine-4-carboxylic acid (PubChem CID 35672183) has the molecular formula C12H9BrN2O2S and a molecular weight of 325.19 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-bromopyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-benzylsulfanyl-5-bromopyrimidine-4-carboxylic acid
PubChem CID35672183
Molecular FormulaC12H9BrN2O2S
Molecular Weight325.19 g/mol
Exact Mass323.96
IUPAC Name2-benzylsulfanyl-5-bromopyrimidine-4-carboxylic acid
SMILESO=C(O)c1nc(SCc2ccccc2)ncc1Br
InChIInChI=1S/C12H9BrN2O2S/c13-9-6-14-12(15-10(9)11(16)17)18-7-8-4-2-1-3-5-8/h1-6H,7H2,(H,16,17)
InChIKeyJODADVAEKGWGHZ-UHFFFAOYSA-N
XLogP3.23
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.19
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-5-bromopyrimidine-4-carboxylic acid?
The IUPAC name of 2-benzylsulfanyl-5-bromopyrimidine-4-carboxylic acid (CID 35672183) is 2-benzylsulfanyl-5-bromopyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-benzylsulfanyl-5-bromopyrimidine-4-carboxylic acid?
The canonical SMILES for 2-benzylsulfanyl-5-bromopyrimidine-4-carboxylic acid is O=C(O)c1nc(SCc2ccccc2)ncc1Br.
What is the InChIKey of 2-benzylsulfanyl-5-bromopyrimidine-4-carboxylic acid?
The InChIKey is JODADVAEKGWGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O2S/c13-9-6-14-12(15-10(9)11(16)17)18-7-8-4-2-1-3-5-8/h1-6H,7H2,(H,16,17).
What are the key properties of 2-benzylsulfanyl-5-bromopyrimidine-4-carboxylic acid?
2-benzylsulfanyl-5-bromopyrimidine-4-carboxylic acid has a molecular weight of 325.19 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-5-bromopyrimidine-4-carboxylic acid is sourced from PubChem (CID 35672183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).