2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]acetic acid

C11H9BrN2O2S — CID 78909994

IUPAC2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1ncc(-c2ccc(Br)cc2)[nH]1
InChIInChI=1S/C11H9BrN2O2S/c12-8-3-1-7(2-4-8)9-5-13-11(14-9)17-6-10(15)16/h1-5H,6H2,(H,13,14)(H,15,16)
InChIKeyNSYCKYSMGJIBPT-UHFFFAOYSA-N
MW313.18 g/mol
LogP3.02
Rot. Bonds4

About 2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]acetic acid

2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]acetic acid (PubChem CID 78909994) has the molecular formula C11H9BrN2O2S and a molecular weight of 313.18 g/mol. Its IUPAC name is 2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]acetic acid
PubChem CID78909994
Molecular FormulaC11H9BrN2O2S
Molecular Weight313.18 g/mol
Exact Mass311.96
IUPAC Name2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1ncc(-c2ccc(Br)cc2)[nH]1
InChIInChI=1S/C11H9BrN2O2S/c12-8-3-1-7(2-4-8)9-5-13-11(14-9)17-6-10(15)16/h1-5H,6H2,(H,13,14)(H,15,16)
InChIKeyNSYCKYSMGJIBPT-UHFFFAOYSA-N
XLogP3.02
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.18
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]acetic acid (CID 78909994) is 2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]acetic acid is O=C(O)CSc1ncc(-c2ccc(Br)cc2)[nH]1.
What is the InChIKey of 2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]acetic acid?
The InChIKey is NSYCKYSMGJIBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O2S/c12-8-3-1-7(2-4-8)9-5-13-11(14-9)17-6-10(15)16/h1-5H,6H2,(H,13,14)(H,15,16).
What are the key properties of 2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]acetic acid?
2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]acetic acid has a molecular weight of 313.18 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 78909994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).