2-(chloromethyl)-4-methyl-1-(thian-2-ylmethyl)benzimidazole

C15H19ClN2S — CID 114041823

IUPAC2-(chloromethyl)-4-methyl-1-(thian-2-ylmethyl)benzimidazole
SMILESCc1cccc2c1nc(CCl)n2CC1CCCCS1
InChIInChI=1S/C15H19ClN2S/c1-11-5-4-7-13-15(11)17-14(9-16)18(13)10-12-6-2-3-8-19-12/h4-5,7,12H,2-3,6,8-10H2,1H3
InChIKeyOSELILAWASABNK-UHFFFAOYSA-N
MW294.85 g/mol
LogP4.37
Rot. Bonds3

About 2-(chloromethyl)-4-methyl-1-(thian-2-ylmethyl)benzimidazole

2-(chloromethyl)-4-methyl-1-(thian-2-ylmethyl)benzimidazole (PubChem CID 114041823) has the molecular formula C15H19ClN2S and a molecular weight of 294.85 g/mol. Its IUPAC name is 2-(chloromethyl)-4-methyl-1-(thian-2-ylmethyl)benzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-4-methyl-1-(thian-2-ylmethyl)benzimidazole
PubChem CID114041823
Molecular FormulaC15H19ClN2S
Molecular Weight294.85 g/mol
Exact Mass294.10
IUPAC Name2-(chloromethyl)-4-methyl-1-(thian-2-ylmethyl)benzimidazole
SMILESCc1cccc2c1nc(CCl)n2CC1CCCCS1
InChIInChI=1S/C15H19ClN2S/c1-11-5-4-7-13-15(11)17-14(9-16)18(13)10-12-6-2-3-8-19-12/h4-5,7,12H,2-3,6,8-10H2,1H3
InChIKeyOSELILAWASABNK-UHFFFAOYSA-N
XLogP4.37
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.85
LogP ≤ 54.37
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)-1-(thian-2-ylmethyl)benzimidazole-4-carbonitrile
CID 104719842
2-(chloromethyl)-5-fluoro-6-methyl-1-(thian-2-ylmethyl)benzimidazole
CID 103593869
2-(chloromethyl)-5-methyl-1-(thiolan-2-ylmethyl)benzimidazole
CID 80585735
2-(2-chloroethyl)-1-(thiolan-2-ylmethyl)benzimidazole-4-carbonitrile
CID 104719840
2-(chloromethyl)-1-(1-cyclobutylethyl)-4-methylbenzimidazole
CID 114041872
5-chloro-2-(chloromethyl)-1-(thiolan-2-ylmethyl)benzimidazole
CID 80585864
2-(chloromethyl)-1-(3-ethylpentan-3-yl)-4-methylbenzimidazole
CID 114041815
1-(thian-2-ylmethyl)benzimidazol-2-amine
CID 80613166
2-(chloromethyl)-4-fluoro-1-(thiolan-3-ylmethyl)benzimidazole
CID 107297263
2-(chloromethyl)-4-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole
CID 106431948
7-methyl-3-(thiolan-2-ylmethyl)-1H-benzimidazol-2-one
CID 117206445
2-(chloromethyl)-1-[2-(furan-2-yl)ethyl]-4-methylbenzimidazole
CID 114041763

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-4-methyl-1-(thian-2-ylmethyl)benzimidazole?
The IUPAC name of 2-(chloromethyl)-4-methyl-1-(thian-2-ylmethyl)benzimidazole (CID 114041823) is 2-(chloromethyl)-4-methyl-1-(thian-2-ylmethyl)benzimidazole.
What is the SMILES notation for 2-(chloromethyl)-4-methyl-1-(thian-2-ylmethyl)benzimidazole?
The canonical SMILES for 2-(chloromethyl)-4-methyl-1-(thian-2-ylmethyl)benzimidazole is Cc1cccc2c1nc(CCl)n2CC1CCCCS1.
What is the InChIKey of 2-(chloromethyl)-4-methyl-1-(thian-2-ylmethyl)benzimidazole?
The InChIKey is OSELILAWASABNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2S/c1-11-5-4-7-13-15(11)17-14(9-16)18(13)10-12-6-2-3-8-19-12/h4-5,7,12H,2-3,6,8-10H2,1H3.
What are the key properties of 2-(chloromethyl)-4-methyl-1-(thian-2-ylmethyl)benzimidazole?
2-(chloromethyl)-4-methyl-1-(thian-2-ylmethyl)benzimidazole has a molecular weight of 294.85 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4-methyl-1-(thian-2-ylmethyl)benzimidazole is sourced from PubChem (CID 114041823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).