2-(chloromethyl)-5-iodo-1-[(2-methylthiolan-2-yl)methyl]benzimidazole

C14H16ClIN2S — CID 80724940

IUPAC2-(chloromethyl)-5-iodo-1-[(2-methylthiolan-2-yl)methyl]benzimidazole
SMILESCC1(Cn2c(CCl)nc3cc(I)ccc32)CCCS1
InChIInChI=1S/C14H16ClIN2S/c1-14(5-2-6-19-14)9-18-12-4-3-10(16)7-11(12)17-13(18)8-15/h3-4,7H,2,5-6,8-9H2,1H3
InChIKeyJVFOCKLOSFYAKT-UHFFFAOYSA-N
MW406.72 g/mol
LogP4.67
Rot. Bonds3

About 2-(chloromethyl)-5-iodo-1-[(2-methylthiolan-2-yl)methyl]benzimidazole

2-(chloromethyl)-5-iodo-1-[(2-methylthiolan-2-yl)methyl]benzimidazole (PubChem CID 80724940) has the molecular formula C14H16ClIN2S and a molecular weight of 406.72 g/mol. Its IUPAC name is 2-(chloromethyl)-5-iodo-1-[(2-methylthiolan-2-yl)methyl]benzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-5-iodo-1-[(2-methylthiolan-2-yl)methyl]benzimidazole
PubChem CID80724940
Molecular FormulaC14H16ClIN2S
Molecular Weight406.72 g/mol
Exact Mass405.98
IUPAC Name2-(chloromethyl)-5-iodo-1-[(2-methylthiolan-2-yl)methyl]benzimidazole
SMILESCC1(Cn2c(CCl)nc3cc(I)ccc32)CCCS1
InChIInChI=1S/C14H16ClIN2S/c1-14(5-2-6-19-14)9-18-12-4-3-10(16)7-11(12)17-13(18)8-15/h3-4,7H,2,5-6,8-9H2,1H3
InChIKeyJVFOCKLOSFYAKT-UHFFFAOYSA-N
XLogP4.67
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.72
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-5-fluoro-1-[(2-methylthiolan-2-yl)methyl]benzimidazole
CID 80724370
5,6-dichloro-2-(chloromethyl)-1-[(2-methylthiolan-2-yl)methyl]benzimidazole
CID 80724759
2-(1-chloroethyl)-5-iodo-1-[(2-methylthiolan-2-yl)methyl]benzimidazole
CID 80723973
2-(2-chloroethyl)-5-methyl-1-[(2-methylthiolan-2-yl)methyl]benzimidazole
CID 80724468
2-(chloromethyl)-1-[(1,4-dimethylpiperidin-4-yl)methyl]-5-iodobenzimidazole
CID 107164719
2-(chloromethyl)-5-methoxy-3-[(2-methylthiolan-2-yl)methyl]imidazo[4,5-b]pyridine
CID 115323188
1-[(2-methylthiolan-2-yl)methyl]-2-propylbenzimidazol-5-amine
CID 80724306
2-ethyl-1-[(2-methylthiolan-2-yl)methyl]benzimidazole-5-carboxylic acid
CID 80723956
2-(2-chloroethyl)-1-[(1-ethylcyclopropyl)methyl]-5-iodobenzimidazole
CID 114101205
2-(chloromethyl)-5-iodo-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole
CID 102906948
2-(chloromethyl)-5-iodo-1-[(4-methylphenyl)methyl]benzimidazole
CID 66079632
2-(chloromethyl)-1-(2-cyclobutylethyl)-5-iodobenzimidazole
CID 113479138

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-iodo-1-[(2-methylthiolan-2-yl)methyl]benzimidazole?
The IUPAC name of 2-(chloromethyl)-5-iodo-1-[(2-methylthiolan-2-yl)methyl]benzimidazole (CID 80724940) is 2-(chloromethyl)-5-iodo-1-[(2-methylthiolan-2-yl)methyl]benzimidazole.
What is the SMILES notation for 2-(chloromethyl)-5-iodo-1-[(2-methylthiolan-2-yl)methyl]benzimidazole?
The canonical SMILES for 2-(chloromethyl)-5-iodo-1-[(2-methylthiolan-2-yl)methyl]benzimidazole is CC1(Cn2c(CCl)nc3cc(I)ccc32)CCCS1.
What is the InChIKey of 2-(chloromethyl)-5-iodo-1-[(2-methylthiolan-2-yl)methyl]benzimidazole?
The InChIKey is JVFOCKLOSFYAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClIN2S/c1-14(5-2-6-19-14)9-18-12-4-3-10(16)7-11(12)17-13(18)8-15/h3-4,7H,2,5-6,8-9H2,1H3.
What are the key properties of 2-(chloromethyl)-5-iodo-1-[(2-methylthiolan-2-yl)methyl]benzimidazole?
2-(chloromethyl)-5-iodo-1-[(2-methylthiolan-2-yl)methyl]benzimidazole has a molecular weight of 406.72 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-iodo-1-[(2-methylthiolan-2-yl)methyl]benzimidazole is sourced from PubChem (CID 80724940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).