2-(1-chloroethyl)-6-methoxy-1-(thian-2-ylmethyl)benzimidazole

C16H21ClN2OS — CID 80609587

IUPAC2-(1-chloroethyl)-6-methoxy-1-(thian-2-ylmethyl)benzimidazole
SMILESCOc1ccc2nc(C(C)Cl)n(CC3CCCCS3)c2c1
InChIInChI=1S/C16H21ClN2OS/c1-11(17)16-18-14-7-6-12(20-2)9-15(14)19(16)10-13-5-3-4-8-21-13/h6-7,9,11,13H,3-5,8,10H2,1-2H3
InChIKeyNUHMINRUVFHWFS-UHFFFAOYSA-N
MW324.88 g/mol
LogP4.63
Rot. Bonds4

About 2-(1-chloroethyl)-6-methoxy-1-(thian-2-ylmethyl)benzimidazole

2-(1-chloroethyl)-6-methoxy-1-(thian-2-ylmethyl)benzimidazole (PubChem CID 80609587) has the molecular formula C16H21ClN2OS and a molecular weight of 324.88 g/mol. Its IUPAC name is 2-(1-chloroethyl)-6-methoxy-1-(thian-2-ylmethyl)benzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-6-methoxy-1-(thian-2-ylmethyl)benzimidazole
PubChem CID80609587
Molecular FormulaC16H21ClN2OS
Molecular Weight324.88 g/mol
Exact Mass324.11
IUPAC Name2-(1-chloroethyl)-6-methoxy-1-(thian-2-ylmethyl)benzimidazole
SMILESCOc1ccc2nc(C(C)Cl)n(CC3CCCCS3)c2c1
InChIInChI=1S/C16H21ClN2OS/c1-11(17)16-18-14-7-6-12(20-2)9-15(14)19(16)10-13-5-3-4-8-21-13/h6-7,9,11,13H,3-5,8,10H2,1-2H3
InChIKeyNUHMINRUVFHWFS-UHFFFAOYSA-N
XLogP4.63
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.88
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1-chloroethyl)-3-(thian-2-ylmethyl)benzimidazole-5-carbonitrile
CID 104715901
2-(1-chloroethyl)-6-fluoro-1-(thiolan-2-ylmethyl)benzimidazole
CID 80585779
6-bromo-2-(1-chloroethyl)-1-(thiolan-2-ylmethyl)benzimidazole
CID 80585799
2-(1-chloroethyl)-6-methoxy-1-[(2-methylcyclopentyl)methyl]benzimidazole
CID 107419705
3-[[2-(1-chloroethyl)-6-methoxybenzimidazol-1-yl]methyl]-1,2,4-oxadiazole
CID 106406979
2-[[2-(1-chloroethyl)-6-methoxybenzimidazol-1-yl]methyl]-5-methyl-1,3-oxazole
CID 106375699
6-chloro-2-(1-chloroethyl)-1-(cyclobutylmethyl)benzimidazole
CID 115471062
6-chloro-2-(1-chloroethyl)-1-(cyclopropylmethyl)benzimidazole
CID 115470751
5,6-dimethoxy-1-(thian-2-ylmethyl)benzimidazol-2-amine
CID 83003474
2-(1-chloroethyl)-1-(cyclopentylmethyl)-5-fluoro-6-methoxybenzimidazole
CID 63599299
5-(1-chloroethyl)-1,3-dimethyl-6-(thian-2-ylmethyl)imidazo[4,5-d]pyrazole
CID 80612682
2-methyl-3-(thian-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 82791173

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-6-methoxy-1-(thian-2-ylmethyl)benzimidazole?
The IUPAC name of 2-(1-chloroethyl)-6-methoxy-1-(thian-2-ylmethyl)benzimidazole (CID 80609587) is 2-(1-chloroethyl)-6-methoxy-1-(thian-2-ylmethyl)benzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-6-methoxy-1-(thian-2-ylmethyl)benzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-6-methoxy-1-(thian-2-ylmethyl)benzimidazole is COc1ccc2nc(C(C)Cl)n(CC3CCCCS3)c2c1.
What is the InChIKey of 2-(1-chloroethyl)-6-methoxy-1-(thian-2-ylmethyl)benzimidazole?
The InChIKey is NUHMINRUVFHWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2OS/c1-11(17)16-18-14-7-6-12(20-2)9-15(14)19(16)10-13-5-3-4-8-21-13/h6-7,9,11,13H,3-5,8,10H2,1-2H3.
What are the key properties of 2-(1-chloroethyl)-6-methoxy-1-(thian-2-ylmethyl)benzimidazole?
2-(1-chloroethyl)-6-methoxy-1-(thian-2-ylmethyl)benzimidazole has a molecular weight of 324.88 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-6-methoxy-1-(thian-2-ylmethyl)benzimidazole is sourced from PubChem (CID 80609587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).