3-(2-bromoprop-2-enyl)-2-ethylsulfanyl-1H-benzimidazol-3-ium

C12H14BrN2S+ — CID 4745068

IUPAC3-(2-bromoprop-2-enyl)-2-ethylsulfanyl-1H-benzimidazol-3-ium
SMILESC=C(Br)C[n+]1c(SCC)[nH]c2ccccc21
InChIInChI=1S/C12H13BrN2S/c1-3-16-12-14-10-6-4-5-7-11(10)15(12)8-9(2)13/h4-7H,2-3,8H2,1H3/p+1
InChIKeyADGSOTYYZHMIBC-UHFFFAOYSA-O
MW298.23 g/mol
LogP3.48
Rot. Bonds4

About 3-(2-bromoprop-2-enyl)-2-ethylsulfanyl-1H-benzimidazol-3-ium

3-(2-bromoprop-2-enyl)-2-ethylsulfanyl-1H-benzimidazol-3-ium (PubChem CID 4745068) has the molecular formula C12H14BrN2S+ and a molecular weight of 298.23 g/mol. Its IUPAC name is 3-(2-bromoprop-2-enyl)-2-ethylsulfanyl-1H-benzimidazol-3-ium.

Molecular Properties

Compound Name3-(2-bromoprop-2-enyl)-2-ethylsulfanyl-1H-benzimidazol-3-ium
PubChem CID4745068
Molecular FormulaC12H14BrN2S+
Molecular Weight298.23 g/mol
Exact Mass297.01
IUPAC Name3-(2-bromoprop-2-enyl)-2-ethylsulfanyl-1H-benzimidazol-3-ium
SMILESC=C(Br)C[n+]1c(SCC)[nH]c2ccccc21
InChIInChI=1S/C12H13BrN2S/c1-3-16-12-14-10-6-4-5-7-11(10)15(12)8-9(2)13/h4-7H,2-3,8H2,1H3/p+1
InChIKeyADGSOTYYZHMIBC-UHFFFAOYSA-O
XLogP3.48
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.23
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoprop-2-enyl)-2-ethylsulfanyl-1H-benzimidazol-3-ium?
The IUPAC name of 3-(2-bromoprop-2-enyl)-2-ethylsulfanyl-1H-benzimidazol-3-ium (CID 4745068) is 3-(2-bromoprop-2-enyl)-2-ethylsulfanyl-1H-benzimidazol-3-ium.
What is the SMILES notation for 3-(2-bromoprop-2-enyl)-2-ethylsulfanyl-1H-benzimidazol-3-ium?
The canonical SMILES for 3-(2-bromoprop-2-enyl)-2-ethylsulfanyl-1H-benzimidazol-3-ium is C=C(Br)C[n+]1c(SCC)[nH]c2ccccc21.
What is the InChIKey of 3-(2-bromoprop-2-enyl)-2-ethylsulfanyl-1H-benzimidazol-3-ium?
The InChIKey is ADGSOTYYZHMIBC-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H13BrN2S/c1-3-16-12-14-10-6-4-5-7-11(10)15(12)8-9(2)13/h4-7H,2-3,8H2,1H3/p+1.
What are the key properties of 3-(2-bromoprop-2-enyl)-2-ethylsulfanyl-1H-benzimidazol-3-ium?
3-(2-bromoprop-2-enyl)-2-ethylsulfanyl-1H-benzimidazol-3-ium has a molecular weight of 298.23 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoprop-2-enyl)-2-ethylsulfanyl-1H-benzimidazol-3-ium is sourced from PubChem (CID 4745068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).