2-[2-(3-bromophenoxy)ethylsulfanyl]-1-cyclopropylimidazole

C14H15BrN2OS — CID 55486412

IUPAC2-[2-(3-bromophenoxy)ethylsulfanyl]-1-cyclopropylimidazole
SMILESBrc1cccc(OCCSc2nccn2C2CC2)c1
InChIInChI=1S/C14H15BrN2OS/c15-11-2-1-3-13(10-11)18-8-9-19-14-16-6-7-17(14)12-4-5-12/h1-3,6-7,10,12H,4-5,8-9H2
InChIKeyXTVYNFKUKWKYRO-UHFFFAOYSA-N
MW339.26 g/mol
LogP4.15
Rot. Bonds6

About 2-[2-(3-bromophenoxy)ethylsulfanyl]-1-cyclopropylimidazole

2-[2-(3-bromophenoxy)ethylsulfanyl]-1-cyclopropylimidazole (PubChem CID 55486412) has the molecular formula C14H15BrN2OS and a molecular weight of 339.26 g/mol. Its IUPAC name is 2-[2-(3-bromophenoxy)ethylsulfanyl]-1-cyclopropylimidazole.

Molecular Properties

Compound Name2-[2-(3-bromophenoxy)ethylsulfanyl]-1-cyclopropylimidazole
PubChem CID55486412
Molecular FormulaC14H15BrN2OS
Molecular Weight339.26 g/mol
Exact Mass338.01
IUPAC Name2-[2-(3-bromophenoxy)ethylsulfanyl]-1-cyclopropylimidazole
SMILESBrc1cccc(OCCSc2nccn2C2CC2)c1
InChIInChI=1S/C14H15BrN2OS/c15-11-2-1-3-13(10-11)18-8-9-19-14-16-6-7-17(14)12-4-5-12/h1-3,6-7,10,12H,4-5,8-9H2
InChIKeyXTVYNFKUKWKYRO-UHFFFAOYSA-N
XLogP4.15
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.26
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-bromophenoxy)ethylsulfanyl]pyrimidine
CID 2086774
5-[2-(3-bromophenoxy)ethylsulfanyl]-1-methyl-1,2,4-triazole
CID 104588095
3-[2-(3-bromophenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine
CID 60626196
2-[2-(3-bromophenoxy)ethylsulfanyl]-1,4,5,6-tetrahydropyrimidine
CID 8875364
3-[2-(3-bromophenoxy)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
CID 78761364
3-[2-(3-bromophenoxy)ethylsulfanyl]-4-methyl-5-(4-methylphenyl)-1,2,4-triazole
CID 16518603
2-[2-(3-bromophenoxy)ethylsulfanyl]naphthalene
CID 60623877
5-[2-(3-bromophenoxy)ethylsulfanyl]-1-(4-methoxyphenyl)tetrazole
CID 2659155
3-(1-cyclopropylimidazol-2-yl)sulfanylpropanamide
CID 47139182
3-[2-(3-bromophenoxy)ethylsulfanyl]-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-4-amine
CID 24670947
1-bromo-3-[2-(2-methoxyethylsulfanyl)ethoxy]benzene
CID 60732563
3-[3-(1-methylimidazol-2-yl)sulfanylpropoxy]aniline
CID 43366255

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromophenoxy)ethylsulfanyl]-1-cyclopropylimidazole?
The IUPAC name of 2-[2-(3-bromophenoxy)ethylsulfanyl]-1-cyclopropylimidazole (CID 55486412) is 2-[2-(3-bromophenoxy)ethylsulfanyl]-1-cyclopropylimidazole.
What is the SMILES notation for 2-[2-(3-bromophenoxy)ethylsulfanyl]-1-cyclopropylimidazole?
The canonical SMILES for 2-[2-(3-bromophenoxy)ethylsulfanyl]-1-cyclopropylimidazole is Brc1cccc(OCCSc2nccn2C2CC2)c1.
What is the InChIKey of 2-[2-(3-bromophenoxy)ethylsulfanyl]-1-cyclopropylimidazole?
The InChIKey is XTVYNFKUKWKYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2OS/c15-11-2-1-3-13(10-11)18-8-9-19-14-16-6-7-17(14)12-4-5-12/h1-3,6-7,10,12H,4-5,8-9H2.
What are the key properties of 2-[2-(3-bromophenoxy)ethylsulfanyl]-1-cyclopropylimidazole?
2-[2-(3-bromophenoxy)ethylsulfanyl]-1-cyclopropylimidazole has a molecular weight of 339.26 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromophenoxy)ethylsulfanyl]-1-cyclopropylimidazole is sourced from PubChem (CID 55486412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).