2-[[1-(bromomethyl)cycloheptyl]methylsulfanyl]-1H-benzimidazole

C16H21BrN2S — CID 65010604

IUPAC2-[[1-(bromomethyl)cycloheptyl]methylsulfanyl]-1H-benzimidazole
SMILESBrCC1(CSc2nc3ccccc3[nH]2)CCCCCC1
InChIInChI=1S/C16H21BrN2S/c17-11-16(9-5-1-2-6-10-16)12-20-15-18-13-7-3-4-8-14(13)19-15/h3-4,7-8H,1-2,5-6,9-12H2,(H,18,19)
InChIKeyWLNNRMWYLHVUBC-UHFFFAOYSA-N
MW353.33 g/mol
LogP5.39
Rot. Bonds4

About 2-[[1-(bromomethyl)cycloheptyl]methylsulfanyl]-1H-benzimidazole

2-[[1-(bromomethyl)cycloheptyl]methylsulfanyl]-1H-benzimidazole (PubChem CID 65010604) has the molecular formula C16H21BrN2S and a molecular weight of 353.33 g/mol. Its IUPAC name is 2-[[1-(bromomethyl)cycloheptyl]methylsulfanyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[[1-(bromomethyl)cycloheptyl]methylsulfanyl]-1H-benzimidazole
PubChem CID65010604
Molecular FormulaC16H21BrN2S
Molecular Weight353.33 g/mol
Exact Mass352.06
IUPAC Name2-[[1-(bromomethyl)cycloheptyl]methylsulfanyl]-1H-benzimidazole
SMILESBrCC1(CSc2nc3ccccc3[nH]2)CCCCCC1
InChIInChI=1S/C16H21BrN2S/c17-11-16(9-5-1-2-6-10-16)12-20-15-18-13-7-3-4-8-14(13)19-15/h3-4,7-8H,1-2,5-6,9-12H2,(H,18,19)
InChIKeyWLNNRMWYLHVUBC-UHFFFAOYSA-N
XLogP5.39
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.33
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(bromomethyl)cycloheptyl]methylsulfanyl]-1H-benzimidazole?
The IUPAC name of 2-[[1-(bromomethyl)cycloheptyl]methylsulfanyl]-1H-benzimidazole (CID 65010604) is 2-[[1-(bromomethyl)cycloheptyl]methylsulfanyl]-1H-benzimidazole.
What is the SMILES notation for 2-[[1-(bromomethyl)cycloheptyl]methylsulfanyl]-1H-benzimidazole?
The canonical SMILES for 2-[[1-(bromomethyl)cycloheptyl]methylsulfanyl]-1H-benzimidazole is BrCC1(CSc2nc3ccccc3[nH]2)CCCCCC1.
What is the InChIKey of 2-[[1-(bromomethyl)cycloheptyl]methylsulfanyl]-1H-benzimidazole?
The InChIKey is WLNNRMWYLHVUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2S/c17-11-16(9-5-1-2-6-10-16)12-20-15-18-13-7-3-4-8-14(13)19-15/h3-4,7-8H,1-2,5-6,9-12H2,(H,18,19).
What are the key properties of 2-[[1-(bromomethyl)cycloheptyl]methylsulfanyl]-1H-benzimidazole?
2-[[1-(bromomethyl)cycloheptyl]methylsulfanyl]-1H-benzimidazole has a molecular weight of 353.33 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(bromomethyl)cycloheptyl]methylsulfanyl]-1H-benzimidazole is sourced from PubChem (CID 65010604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).