2-(3-bromopropylsulfanyl)-1H-imidazole

C6H9BrN2S — CID 107779117

IUPAC2-(3-bromopropylsulfanyl)-1H-imidazole
SMILESBrCCCSc1ncc[nH]1
InChIInChI=1S/C6H9BrN2S/c7-2-1-5-10-6-8-3-4-9-6/h3-4H,1-2,5H2,(H,8,9)
InChIKeyBQOHTMBBDYKFTO-UHFFFAOYSA-N
MW221.12 g/mol
LogP2.29
Rot. Bonds4

About 2-(3-bromopropylsulfanyl)-1H-imidazole

2-(3-bromopropylsulfanyl)-1H-imidazole (PubChem CID 107779117) has the molecular formula C6H9BrN2S and a molecular weight of 221.12 g/mol. Its IUPAC name is 2-(3-bromopropylsulfanyl)-1H-imidazole.

Molecular Properties

Compound Name2-(3-bromopropylsulfanyl)-1H-imidazole
PubChem CID107779117
Molecular FormulaC6H9BrN2S
Molecular Weight221.12 g/mol
Exact Mass219.97
IUPAC Name2-(3-bromopropylsulfanyl)-1H-imidazole
SMILESBrCCCSc1ncc[nH]1
InChIInChI=1S/C6H9BrN2S/c7-2-1-5-10-6-8-3-4-9-6/h3-4H,1-2,5H2,(H,8,9)
InChIKeyBQOHTMBBDYKFTO-UHFFFAOYSA-N
XLogP2.29
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.12
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-(1H-imidazol-2-ylsulfanyl)propan-1-ol
CID 19031092
4-(1H-imidazol-2-ylsulfanyl)butan-1-ol
CID 107780906
9-(1H-imidazol-2-ylsulfanyl)nonane-1-thiol
CID 107784739
5-(1H-imidazol-2-ylsulfanyl)pentane-1-thiol
CID 107784746
3-(1H-imidazol-2-ylsulfanyl)-N-methylpropan-1-amine
CID 107781358
5-(1H-imidazol-2-ylsulfanyl)pentanoic acid
CID 107778975
N-ethyl-3-(1H-imidazol-2-ylsulfanyl)propan-1-amine
CID 107781363
6-(1H-imidazol-2-ylsulfanyl)-N-methylhexan-2-amine
CID 107783913
ethyl 6-(1H-imidazol-2-ylsulfanyl)hexanoate
CID 103705443
1-(4-bromophenyl)-4-(1H-imidazol-2-ylsulfanyl)butan-1-one
CID 113244401
6-(1H-imidazol-2-ylsulfanyl)-2,2-dimethylhexanenitrile
CID 106832428
N-ethyl-5-(1H-imidazol-2-ylsulfanyl)pentan-2-amine
CID 107784010

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromopropylsulfanyl)-1H-imidazole?
The IUPAC name of 2-(3-bromopropylsulfanyl)-1H-imidazole (CID 107779117) is 2-(3-bromopropylsulfanyl)-1H-imidazole.
What is the SMILES notation for 2-(3-bromopropylsulfanyl)-1H-imidazole?
The canonical SMILES for 2-(3-bromopropylsulfanyl)-1H-imidazole is BrCCCSc1ncc[nH]1.
What is the InChIKey of 2-(3-bromopropylsulfanyl)-1H-imidazole?
The InChIKey is BQOHTMBBDYKFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BrN2S/c7-2-1-5-10-6-8-3-4-9-6/h3-4H,1-2,5H2,(H,8,9).
What are the key properties of 2-(3-bromopropylsulfanyl)-1H-imidazole?
2-(3-bromopropylsulfanyl)-1H-imidazole has a molecular weight of 221.12 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromopropylsulfanyl)-1H-imidazole is sourced from PubChem (CID 107779117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).