2-[2-(4-chloro-3-methylphenoxy)ethylsulfanyl]-1H-benzimidazole

C16H15ClN2OS — CID 2282856

IUPAC2-[2-(4-chloro-3-methylphenoxy)ethylsulfanyl]-1H-benzimidazole
SMILESCc1cc(OCCSc2nc3ccccc3[nH]2)ccc1Cl
InChIInChI=1S/C16H15ClN2OS/c1-11-10-12(6-7-13(11)17)20-8-9-21-16-18-14-4-2-3-5-15(14)19-16/h2-7,10H,8-9H2,1H3,(H,18,19)
InChIKeyHQEGSDNEDAMRKT-UHFFFAOYSA-N
MW318.83 g/mol
LogP4.70
Rot. Bonds5

About 2-[2-(4-chloro-3-methylphenoxy)ethylsulfanyl]-1H-benzimidazole

2-[2-(4-chloro-3-methylphenoxy)ethylsulfanyl]-1H-benzimidazole (PubChem CID 2282856) has the molecular formula C16H15ClN2OS and a molecular weight of 318.83 g/mol. Its IUPAC name is 2-[2-(4-chloro-3-methylphenoxy)ethylsulfanyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[2-(4-chloro-3-methylphenoxy)ethylsulfanyl]-1H-benzimidazole
PubChem CID2282856
Molecular FormulaC16H15ClN2OS
Molecular Weight318.83 g/mol
Exact Mass318.06
IUPAC Name2-[2-(4-chloro-3-methylphenoxy)ethylsulfanyl]-1H-benzimidazole
SMILESCc1cc(OCCSc2nc3ccccc3[nH]2)ccc1Cl
InChIInChI=1S/C16H15ClN2OS/c1-11-10-12(6-7-13(11)17)20-8-9-21-16-18-14-4-2-3-5-15(14)19-16/h2-7,10H,8-9H2,1H3,(H,18,19)
InChIKeyHQEGSDNEDAMRKT-UHFFFAOYSA-N
XLogP4.70
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 54.70
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloro-3-methylphenoxy)ethylsulfanyl]-1H-benzimidazole?
The IUPAC name of 2-[2-(4-chloro-3-methylphenoxy)ethylsulfanyl]-1H-benzimidazole (CID 2282856) is 2-[2-(4-chloro-3-methylphenoxy)ethylsulfanyl]-1H-benzimidazole.
What is the SMILES notation for 2-[2-(4-chloro-3-methylphenoxy)ethylsulfanyl]-1H-benzimidazole?
The canonical SMILES for 2-[2-(4-chloro-3-methylphenoxy)ethylsulfanyl]-1H-benzimidazole is Cc1cc(OCCSc2nc3ccccc3[nH]2)ccc1Cl.
What is the InChIKey of 2-[2-(4-chloro-3-methylphenoxy)ethylsulfanyl]-1H-benzimidazole?
The InChIKey is HQEGSDNEDAMRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2OS/c1-11-10-12(6-7-13(11)17)20-8-9-21-16-18-14-4-2-3-5-15(14)19-16/h2-7,10H,8-9H2,1H3,(H,18,19).
What are the key properties of 2-[2-(4-chloro-3-methylphenoxy)ethylsulfanyl]-1H-benzimidazole?
2-[2-(4-chloro-3-methylphenoxy)ethylsulfanyl]-1H-benzimidazole has a molecular weight of 318.83 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chloro-3-methylphenoxy)ethylsulfanyl]-1H-benzimidazole is sourced from PubChem (CID 2282856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).