1-[2-(methylsulfanylmethyl)phenyl]imidazole;hydrobromide

C11H13BrN2S — CID 162319844

IUPAC1-[2-(methylsulfanylmethyl)phenyl]imidazole;hydrobromide
SMILESBr.CSCc1ccccc1-n1ccnc1
InChIInChI=1S/C11H12N2S.BrH/c1-14-8-10-4-2-3-5-11(10)13-7-6-12-9-13;/h2-7,9H,8H2,1H3;1H
InChIKeyQAFYUEMIZKCZQS-UHFFFAOYSA-N
MW285.21 g/mol
LogP3.31
Rot. Bonds3

About 1-[2-(methylsulfanylmethyl)phenyl]imidazole;hydrobromide

1-[2-(methylsulfanylmethyl)phenyl]imidazole;hydrobromide (PubChem CID 162319844) has the molecular formula C11H13BrN2S and a molecular weight of 285.21 g/mol. Its IUPAC name is 1-[2-(methylsulfanylmethyl)phenyl]imidazole;hydrobromide.

Molecular Properties

Compound Name1-[2-(methylsulfanylmethyl)phenyl]imidazole;hydrobromide
PubChem CID162319844
Molecular FormulaC11H13BrN2S
Molecular Weight285.21 g/mol
Exact Mass284.00
IUPAC Name1-[2-(methylsulfanylmethyl)phenyl]imidazole;hydrobromide
SMILESBr.CSCc1ccccc1-n1ccnc1
InChIInChI=1S/C11H12N2S.BrH/c1-14-8-10-4-2-3-5-11(10)13-7-6-12-9-13;/h2-7,9H,8H2,1H3;1H
InChIKeyQAFYUEMIZKCZQS-UHFFFAOYSA-N
XLogP3.31
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.21
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(methylsulfanylmethyl)phenyl]imidazole;hydrobromide?
The IUPAC name of 1-[2-(methylsulfanylmethyl)phenyl]imidazole;hydrobromide (CID 162319844) is 1-[2-(methylsulfanylmethyl)phenyl]imidazole;hydrobromide.
What is the SMILES notation for 1-[2-(methylsulfanylmethyl)phenyl]imidazole;hydrobromide?
The canonical SMILES for 1-[2-(methylsulfanylmethyl)phenyl]imidazole;hydrobromide is Br.CSCc1ccccc1-n1ccnc1.
What is the InChIKey of 1-[2-(methylsulfanylmethyl)phenyl]imidazole;hydrobromide?
The InChIKey is QAFYUEMIZKCZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2S.BrH/c1-14-8-10-4-2-3-5-11(10)13-7-6-12-9-13;/h2-7,9H,8H2,1H3;1H.
What are the key properties of 1-[2-(methylsulfanylmethyl)phenyl]imidazole;hydrobromide?
1-[2-(methylsulfanylmethyl)phenyl]imidazole;hydrobromide has a molecular weight of 285.21 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(methylsulfanylmethyl)phenyl]imidazole;hydrobromide is sourced from PubChem (CID 162319844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).