2-(chloromethyl)-5-methyl-1-(thiolan-3-yl)benzimidazole

C13H15ClN2S — CID 103063828

IUPAC2-(chloromethyl)-5-methyl-1-(thiolan-3-yl)benzimidazole
SMILESCc1ccc2c(c1)nc(CCl)n2C1CCSC1
InChIInChI=1S/C13H15ClN2S/c1-9-2-3-12-11(6-9)15-13(7-14)16(12)10-4-5-17-8-10/h2-3,6,10H,4-5,7-8H2,1H3
InChIKeyQGLOCOFHEGAWCH-UHFFFAOYSA-N
MW266.80 g/mol
LogP3.76
Rot. Bonds2

About 2-(chloromethyl)-5-methyl-1-(thiolan-3-yl)benzimidazole

2-(chloromethyl)-5-methyl-1-(thiolan-3-yl)benzimidazole (PubChem CID 103063828) has the molecular formula C13H15ClN2S and a molecular weight of 266.80 g/mol. Its IUPAC name is 2-(chloromethyl)-5-methyl-1-(thiolan-3-yl)benzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-5-methyl-1-(thiolan-3-yl)benzimidazole
PubChem CID103063828
Molecular FormulaC13H15ClN2S
Molecular Weight266.80 g/mol
Exact Mass266.06
IUPAC Name2-(chloromethyl)-5-methyl-1-(thiolan-3-yl)benzimidazole
SMILESCc1ccc2c(c1)nc(CCl)n2C1CCSC1
InChIInChI=1S/C13H15ClN2S/c1-9-2-3-12-11(6-9)15-13(7-14)16(12)10-4-5-17-8-10/h2-3,6,10H,4-5,7-8H2,1H3
InChIKeyQGLOCOFHEGAWCH-UHFFFAOYSA-N
XLogP3.76
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.80
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-6-methyl-1-(thiolan-3-yl)benzimidazole
CID 103063842
2-(chloromethyl)-1-cyclobutyl-5-methylbenzimidazole
CID 62413831
2-(chloromethyl)-5-methyl-1-(1-methylpyrrolidin-3-yl)benzimidazole
CID 54949887
2-(2-chloroethyl)-1-cyclohexyl-5-methylbenzimidazole
CID 43666518
2-(2-chloroethyl)-1-cycloheptyl-5-methylbenzimidazole
CID 43667427
2-(3-chloropropyl)-1-cyclopropyl-5-methylbenzimidazole
CID 60783894
2-(chloromethyl)-5-methyl-1-(thiolan-2-ylmethyl)benzimidazole
CID 80585735
2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)-5-methylbenzimidazole
CID 114505105
1-[(1-cyclopropyl-5-methylbenzimidazol-2-yl)methyl]cyclobutan-1-amine
CID 79846795
5-bromo-2-(chloromethyl)-1-cyclopropylbenzimidazole
CID 43660199
2-ethyl-3-(thiolan-3-yl)benzimidazole-5-carboxylic acid
CID 103064218
5-[2-(2-chloroethyl)-5-methylbenzimidazol-1-yl]-1-methylpiperidin-2-one
CID 64667815

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-methyl-1-(thiolan-3-yl)benzimidazole?
The IUPAC name of 2-(chloromethyl)-5-methyl-1-(thiolan-3-yl)benzimidazole (CID 103063828) is 2-(chloromethyl)-5-methyl-1-(thiolan-3-yl)benzimidazole.
What is the SMILES notation for 2-(chloromethyl)-5-methyl-1-(thiolan-3-yl)benzimidazole?
The canonical SMILES for 2-(chloromethyl)-5-methyl-1-(thiolan-3-yl)benzimidazole is Cc1ccc2c(c1)nc(CCl)n2C1CCSC1.
What is the InChIKey of 2-(chloromethyl)-5-methyl-1-(thiolan-3-yl)benzimidazole?
The InChIKey is QGLOCOFHEGAWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2S/c1-9-2-3-12-11(6-9)15-13(7-14)16(12)10-4-5-17-8-10/h2-3,6,10H,4-5,7-8H2,1H3.
What are the key properties of 2-(chloromethyl)-5-methyl-1-(thiolan-3-yl)benzimidazole?
2-(chloromethyl)-5-methyl-1-(thiolan-3-yl)benzimidazole has a molecular weight of 266.80 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-methyl-1-(thiolan-3-yl)benzimidazole is sourced from PubChem (CID 103063828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).