2-(1-chloroethyl)-5,6-dimethyl-1-(thiolan-3-yl)benzimidazole

C15H19ClN2S — CID 114281467

IUPAC2-(1-chloroethyl)-5,6-dimethyl-1-(thiolan-3-yl)benzimidazole
SMILESCc1cc2nc(C(C)Cl)n(C3CCSC3)c2cc1C
InChIInChI=1S/C15H19ClN2S/c1-9-6-13-14(7-10(9)2)18(12-4-5-19-8-12)15(17-13)11(3)16/h6-7,11-12H,4-5,8H2,1-3H3
InChIKeyLHWLYRCUOIJWOQ-UHFFFAOYSA-N
MW294.85 g/mol
LogP4.63
Rot. Bonds2

About 2-(1-chloroethyl)-5,6-dimethyl-1-(thiolan-3-yl)benzimidazole

2-(1-chloroethyl)-5,6-dimethyl-1-(thiolan-3-yl)benzimidazole (PubChem CID 114281467) has the molecular formula C15H19ClN2S and a molecular weight of 294.85 g/mol. Its IUPAC name is 2-(1-chloroethyl)-5,6-dimethyl-1-(thiolan-3-yl)benzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-5,6-dimethyl-1-(thiolan-3-yl)benzimidazole
PubChem CID114281467
Molecular FormulaC15H19ClN2S
Molecular Weight294.85 g/mol
Exact Mass294.10
IUPAC Name2-(1-chloroethyl)-5,6-dimethyl-1-(thiolan-3-yl)benzimidazole
SMILESCc1cc2nc(C(C)Cl)n(C3CCSC3)c2cc1C
InChIInChI=1S/C15H19ClN2S/c1-9-6-13-14(7-10(9)2)18(12-4-5-19-8-12)15(17-13)11(3)16/h6-7,11-12H,4-5,8H2,1-3H3
InChIKeyLHWLYRCUOIJWOQ-UHFFFAOYSA-N
XLogP4.63
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.85
LogP ≤ 54.63
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-(1-chloroethyl)-1-(thiolan-3-yl)-5-(trifluoromethyl)benzimidazole
CID 103063846
2-(1-chloroethyl)-5-fluoro-6-methyl-1-(oxan-4-yl)benzimidazole
CID 103593446
2-(1-chloroethyl)-5-fluoro-6-methyl-1-(thiolan-3-ylmethyl)benzimidazole
CID 107297304
2-chloro-1-cyclopropyl-5,6-dimethylbenzimidazole
CID 83838088
6-chloro-2-(1-chloroethyl)-1-cyclopropylbenzimidazole
CID 115470825
2-(chloromethyl)-6-methyl-1-(thiolan-3-yl)benzimidazole
CID 103063842
2-(chloromethyl)-5-methyl-1-(thiolan-3-yl)benzimidazole
CID 103063828
6-chloro-2-(1-chloroethyl)-1-cyclobutylbenzimidazole
CID 115471442
2-(1-chloroethyl)-5,6-difluoro-1-(oxolan-3-yl)benzimidazole
CID 112752147
5-fluoro-6-methyl-1-(thian-3-yl)benzimidazol-2-amine
CID 103593149
5-bromo-2-(1-chloroethyl)-6-fluoro-1-(4-methylcyclohexyl)benzimidazole
CID 66088073
2-(1-chloroethyl)-6-methyl-1-(oxolan-3-yl)benzimidazole
CID 80712856

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-5,6-dimethyl-1-(thiolan-3-yl)benzimidazole?
The IUPAC name of 2-(1-chloroethyl)-5,6-dimethyl-1-(thiolan-3-yl)benzimidazole (CID 114281467) is 2-(1-chloroethyl)-5,6-dimethyl-1-(thiolan-3-yl)benzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-5,6-dimethyl-1-(thiolan-3-yl)benzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-5,6-dimethyl-1-(thiolan-3-yl)benzimidazole is Cc1cc2nc(C(C)Cl)n(C3CCSC3)c2cc1C.
What is the InChIKey of 2-(1-chloroethyl)-5,6-dimethyl-1-(thiolan-3-yl)benzimidazole?
The InChIKey is LHWLYRCUOIJWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2S/c1-9-6-13-14(7-10(9)2)18(12-4-5-19-8-12)15(17-13)11(3)16/h6-7,11-12H,4-5,8H2,1-3H3.
What are the key properties of 2-(1-chloroethyl)-5,6-dimethyl-1-(thiolan-3-yl)benzimidazole?
2-(1-chloroethyl)-5,6-dimethyl-1-(thiolan-3-yl)benzimidazole has a molecular weight of 294.85 g/mol, XLogP of 4.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-5,6-dimethyl-1-(thiolan-3-yl)benzimidazole is sourced from PubChem (CID 114281467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).