2-(3-bromo-2,2-dimethylpropyl)sulfanyl-6-ethoxy-1H-benzimidazole

C14H19BrN2OS — CID 65000521

IUPAC2-(3-bromo-2,2-dimethylpropyl)sulfanyl-6-ethoxy-1H-benzimidazole
SMILESCCOc1ccc2nc(SCC(C)(C)CBr)[nH]c2c1
InChIInChI=1S/C14H19BrN2OS/c1-4-18-10-5-6-11-12(7-10)17-13(16-11)19-9-14(2,3)8-15/h5-7H,4,8-9H2,1-3H3,(H,16,17)
InChIKeyMYNFCQRSZKLSKX-UHFFFAOYSA-N
MW343.29 g/mol
LogP4.47
Rot. Bonds6

About 2-(3-bromo-2,2-dimethylpropyl)sulfanyl-6-ethoxy-1H-benzimidazole

2-(3-bromo-2,2-dimethylpropyl)sulfanyl-6-ethoxy-1H-benzimidazole (PubChem CID 65000521) has the molecular formula C14H19BrN2OS and a molecular weight of 343.29 g/mol. Its IUPAC name is 2-(3-bromo-2,2-dimethylpropyl)sulfanyl-6-ethoxy-1H-benzimidazole.

Molecular Properties

Compound Name2-(3-bromo-2,2-dimethylpropyl)sulfanyl-6-ethoxy-1H-benzimidazole
PubChem CID65000521
Molecular FormulaC14H19BrN2OS
Molecular Weight343.29 g/mol
Exact Mass342.04
IUPAC Name2-(3-bromo-2,2-dimethylpropyl)sulfanyl-6-ethoxy-1H-benzimidazole
SMILESCCOc1ccc2nc(SCC(C)(C)CBr)[nH]c2c1
InChIInChI=1S/C14H19BrN2OS/c1-4-18-10-5-6-11-12(7-10)17-13(16-11)19-9-14(2,3)8-15/h5-7H,4,8-9H2,1-3H3,(H,16,17)
InChIKeyMYNFCQRSZKLSKX-UHFFFAOYSA-N
XLogP4.47
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.29
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylpropan-1-ol
CID 64821084
6-ethoxy-2-ethylsulfanyl-1H-benzimidazole;hydrochloride
CID 5344707
3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methyl-2-(methylamino)propan-1-ol
CID 64821309
6-ethoxy-2-ethylsulfanyl-1H-benzimidazole;hypochlorous acid
CID 159344555
6-ethoxy-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1H-benzimidazole
CID 5169709
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N,N-diethylethanamine
CID 10314534
6-ethoxy-2-hydroxysulfanyl-1H-benzimidazole
CID 119085221
6-ethoxy-2-(pyrimidin-2-ylmethylsulfanyl)-1H-benzimidazole
CID 99794984
4-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methyl-2-(methylamino)butan-1-ol
CID 64820862
3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N'-hydroxypropanimidamide
CID 43187638
3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]prop-1-en-2-yl-trifluoroboranuide
CID 106746902
6-ethoxy-2-[(4-iodophenyl)methylsulfanyl]-1H-benzimidazole
CID 65491332

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2,2-dimethylpropyl)sulfanyl-6-ethoxy-1H-benzimidazole?
The IUPAC name of 2-(3-bromo-2,2-dimethylpropyl)sulfanyl-6-ethoxy-1H-benzimidazole (CID 65000521) is 2-(3-bromo-2,2-dimethylpropyl)sulfanyl-6-ethoxy-1H-benzimidazole.
What is the SMILES notation for 2-(3-bromo-2,2-dimethylpropyl)sulfanyl-6-ethoxy-1H-benzimidazole?
The canonical SMILES for 2-(3-bromo-2,2-dimethylpropyl)sulfanyl-6-ethoxy-1H-benzimidazole is CCOc1ccc2nc(SCC(C)(C)CBr)[nH]c2c1.
What is the InChIKey of 2-(3-bromo-2,2-dimethylpropyl)sulfanyl-6-ethoxy-1H-benzimidazole?
The InChIKey is MYNFCQRSZKLSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2OS/c1-4-18-10-5-6-11-12(7-10)17-13(16-11)19-9-14(2,3)8-15/h5-7H,4,8-9H2,1-3H3,(H,16,17).
What are the key properties of 2-(3-bromo-2,2-dimethylpropyl)sulfanyl-6-ethoxy-1H-benzimidazole?
2-(3-bromo-2,2-dimethylpropyl)sulfanyl-6-ethoxy-1H-benzimidazole has a molecular weight of 343.29 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2,2-dimethylpropyl)sulfanyl-6-ethoxy-1H-benzimidazole is sourced from PubChem (CID 65000521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).