6-ethoxy-2-[(4-iodophenyl)methylsulfanyl]-1H-benzimidazole

C16H15IN2OS — CID 65491332

IUPAC6-ethoxy-2-[(4-iodophenyl)methylsulfanyl]-1H-benzimidazole
SMILESCCOc1ccc2nc(SCc3ccc(I)cc3)[nH]c2c1
InChIInChI=1S/C16H15IN2OS/c1-2-20-13-7-8-14-15(9-13)19-16(18-14)21-10-11-3-5-12(17)6-4-11/h3-9H,2,10H2,1H3,(H,18,19)
InChIKeyLSAPUVRQNGOIID-UHFFFAOYSA-N
MW410.28 g/mol
LogP4.86
Rot. Bonds5

About 6-ethoxy-2-[(4-iodophenyl)methylsulfanyl]-1H-benzimidazole

6-ethoxy-2-[(4-iodophenyl)methylsulfanyl]-1H-benzimidazole (PubChem CID 65491332) has the molecular formula C16H15IN2OS and a molecular weight of 410.28 g/mol. Its IUPAC name is 6-ethoxy-2-[(4-iodophenyl)methylsulfanyl]-1H-benzimidazole.

Molecular Properties

Compound Name6-ethoxy-2-[(4-iodophenyl)methylsulfanyl]-1H-benzimidazole
PubChem CID65491332
Molecular FormulaC16H15IN2OS
Molecular Weight410.28 g/mol
Exact Mass409.99
IUPAC Name6-ethoxy-2-[(4-iodophenyl)methylsulfanyl]-1H-benzimidazole
SMILESCCOc1ccc2nc(SCc3ccc(I)cc3)[nH]c2c1
InChIInChI=1S/C16H15IN2OS/c1-2-20-13-7-8-14-15(9-13)19-16(18-14)21-10-11-3-5-12(17)6-4-11/h3-9H,2,10H2,1H3,(H,18,19)
InChIKeyLSAPUVRQNGOIID-UHFFFAOYSA-N
XLogP4.86
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.28
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-ethoxy-2-(pyrimidin-2-ylmethylsulfanyl)-1H-benzimidazole
CID 99794984
6-ethoxy-2-[(3-methylphenyl)methylsulfanyl]-1H-benzimidazole
CID 23739518
6-ethoxy-2-ethylsulfanyl-1H-benzimidazole;hydrochloride
CID 5344707
6-ethoxy-2-ethylsulfanyl-1H-benzimidazole;hypochlorous acid
CID 159344555
2-[(2,6-dichlorophenyl)methylsulfanyl]-6-ethoxy-1H-benzimidazole
CID 4666829
6-ethoxy-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1H-benzimidazole
CID 5169709
2-[(2-chloro-3-pyridinyl)methylsulfanyl]-6-ethoxy-1H-benzimidazole
CID 62465703
6-ethoxy-2-hydroxysulfanyl-1H-benzimidazole
CID 119085221
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N,N-diethylethanamine
CID 10314534
2-(3-bromo-2,2-dimethylpropyl)sulfanyl-6-ethoxy-1H-benzimidazole
CID 65000521
3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylpropanimidamide
CID 43369001
6-ethoxy-2-[(4-ethylsulfanyl-3-methyl-2-pyridinyl)methylsulfanyl]-1H-benzimidazole
CID 139635715

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-2-[(4-iodophenyl)methylsulfanyl]-1H-benzimidazole?
The IUPAC name of 6-ethoxy-2-[(4-iodophenyl)methylsulfanyl]-1H-benzimidazole (CID 65491332) is 6-ethoxy-2-[(4-iodophenyl)methylsulfanyl]-1H-benzimidazole.
What is the SMILES notation for 6-ethoxy-2-[(4-iodophenyl)methylsulfanyl]-1H-benzimidazole?
The canonical SMILES for 6-ethoxy-2-[(4-iodophenyl)methylsulfanyl]-1H-benzimidazole is CCOc1ccc2nc(SCc3ccc(I)cc3)[nH]c2c1.
What is the InChIKey of 6-ethoxy-2-[(4-iodophenyl)methylsulfanyl]-1H-benzimidazole?
The InChIKey is LSAPUVRQNGOIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15IN2OS/c1-2-20-13-7-8-14-15(9-13)19-16(18-14)21-10-11-3-5-12(17)6-4-11/h3-9H,2,10H2,1H3,(H,18,19).
What are the key properties of 6-ethoxy-2-[(4-iodophenyl)methylsulfanyl]-1H-benzimidazole?
6-ethoxy-2-[(4-iodophenyl)methylsulfanyl]-1H-benzimidazole has a molecular weight of 410.28 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-2-[(4-iodophenyl)methylsulfanyl]-1H-benzimidazole is sourced from PubChem (CID 65491332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).