2-[2-(3-chlorophenoxy)ethylsulfanyl]-1H-benzimidazole

C15H13ClN2OS — CID 16539500

IUPAC2-[2-(3-chlorophenoxy)ethylsulfanyl]-1H-benzimidazole
SMILESClc1cccc(OCCSc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C15H13ClN2OS/c16-11-4-3-5-12(10-11)19-8-9-20-15-17-13-6-1-2-7-14(13)18-15/h1-7,10H,8-9H2,(H,17,18)
InChIKeyWSZBYPJWYUTZBL-UHFFFAOYSA-N
MW304.80 g/mol
LogP4.39
Rot. Bonds5

About 2-[2-(3-chlorophenoxy)ethylsulfanyl]-1H-benzimidazole

2-[2-(3-chlorophenoxy)ethylsulfanyl]-1H-benzimidazole (PubChem CID 16539500) has the molecular formula C15H13ClN2OS and a molecular weight of 304.80 g/mol. Its IUPAC name is 2-[2-(3-chlorophenoxy)ethylsulfanyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[2-(3-chlorophenoxy)ethylsulfanyl]-1H-benzimidazole
PubChem CID16539500
Molecular FormulaC15H13ClN2OS
Molecular Weight304.80 g/mol
Exact Mass304.04
IUPAC Name2-[2-(3-chlorophenoxy)ethylsulfanyl]-1H-benzimidazole
SMILESClc1cccc(OCCSc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C15H13ClN2OS/c16-11-4-3-5-12(10-11)19-8-9-20-15-17-13-6-1-2-7-14(13)18-15/h1-7,10H,8-9H2,(H,17,18)
InChIKeyWSZBYPJWYUTZBL-UHFFFAOYSA-N
XLogP4.39
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.80
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-ethoxy-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1H-benzimidazole
CID 5169709
2-[2-(2-propan-2-ylphenoxy)ethylsulfanyl]-1H-benzimidazole
CID 45007668
2-(1H-benzimidazol-2-ylsulfanyl)ethanamine;hydrochloride
CID 86262361
2-[8-(1H-benzimidazol-2-ylsulfanyl)octylsulfanyl]-1H-benzimidazole
CID 13134043
6-methyl-2-(2-naphthalen-2-yloxyethylsulfanyl)-1H-benzimidazole
CID 18879551
2-[2-(1H-benzimidazol-2-ylsulfanyl)ethoxy]ethanamine
CID 22675414
2-(1H-benzimidazol-2-ylsulfanyl)-1-(3-chlorophenyl)ethanone
CID 43218263
2-[2-(1H-benzimidazol-2-ylsulfanyl)ethoxy]propanenitrile
CID 114266467
2-[2-(2-chlorophenoxy)ethylsulfanyl]-3H-benzimidazol-5-amine
CID 115979978
2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-chloroaniline
CID 14064658
2-[5-(1H-benzimidazol-2-ylsulfanyl)pentylsulfanyl]-5-chloro-1,3-benzothiazole
CID 20685292
8-(1H-benzimidazol-2-ylsulfanyl)octan-1-ol
CID 22675439

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorophenoxy)ethylsulfanyl]-1H-benzimidazole?
The IUPAC name of 2-[2-(3-chlorophenoxy)ethylsulfanyl]-1H-benzimidazole (CID 16539500) is 2-[2-(3-chlorophenoxy)ethylsulfanyl]-1H-benzimidazole.
What is the SMILES notation for 2-[2-(3-chlorophenoxy)ethylsulfanyl]-1H-benzimidazole?
The canonical SMILES for 2-[2-(3-chlorophenoxy)ethylsulfanyl]-1H-benzimidazole is Clc1cccc(OCCSc2nc3ccccc3[nH]2)c1.
What is the InChIKey of 2-[2-(3-chlorophenoxy)ethylsulfanyl]-1H-benzimidazole?
The InChIKey is WSZBYPJWYUTZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2OS/c16-11-4-3-5-12(10-11)19-8-9-20-15-17-13-6-1-2-7-14(13)18-15/h1-7,10H,8-9H2,(H,17,18).
What are the key properties of 2-[2-(3-chlorophenoxy)ethylsulfanyl]-1H-benzimidazole?
2-[2-(3-chlorophenoxy)ethylsulfanyl]-1H-benzimidazole has a molecular weight of 304.80 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorophenoxy)ethylsulfanyl]-1H-benzimidazole is sourced from PubChem (CID 16539500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).