2-[3-(2-methylphenoxy)propylsulfanylmethyl]-1H-benzimidazole

C18H20N2OS — CID 2141575

IUPAC2-[3-(2-methylphenoxy)propylsulfanylmethyl]-1H-benzimidazole
SMILESCc1ccccc1OCCCSCc1nc2ccccc2[nH]1
InChIInChI=1S/C18H20N2OS/c1-14-7-2-5-10-17(14)21-11-6-12-22-13-18-19-15-8-3-4-9-16(15)20-18/h2-5,7-10H,6,11-13H2,1H3,(H,19,20)
InChIKeyODTNNCYFRHFILQ-UHFFFAOYSA-N
MW312.44 g/mol
LogP4.57
Rot. Bonds7

About 2-[3-(2-methylphenoxy)propylsulfanylmethyl]-1H-benzimidazole

2-[3-(2-methylphenoxy)propylsulfanylmethyl]-1H-benzimidazole (PubChem CID 2141575) has the molecular formula C18H20N2OS and a molecular weight of 312.44 g/mol. Its IUPAC name is 2-[3-(2-methylphenoxy)propylsulfanylmethyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[3-(2-methylphenoxy)propylsulfanylmethyl]-1H-benzimidazole
PubChem CID2141575
Molecular FormulaC18H20N2OS
Molecular Weight312.44 g/mol
Exact Mass312.13
IUPAC Name2-[3-(2-methylphenoxy)propylsulfanylmethyl]-1H-benzimidazole
SMILESCc1ccccc1OCCCSCc1nc2ccccc2[nH]1
InChIInChI=1S/C18H20N2OS/c1-14-7-2-5-10-17(14)21-11-6-12-22-13-18-19-15-8-3-4-9-16(15)20-18/h2-5,7-10H,6,11-13H2,1H3,(H,19,20)
InChIKeyODTNNCYFRHFILQ-UHFFFAOYSA-N
XLogP4.57
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 54.57
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-[3-(2-methylphenoxy)propylsulfanylmethyl]-1H-benzimidazole?
The IUPAC name of 2-[3-(2-methylphenoxy)propylsulfanylmethyl]-1H-benzimidazole (CID 2141575) is 2-[3-(2-methylphenoxy)propylsulfanylmethyl]-1H-benzimidazole.
What is the SMILES notation for 2-[3-(2-methylphenoxy)propylsulfanylmethyl]-1H-benzimidazole?
The canonical SMILES for 2-[3-(2-methylphenoxy)propylsulfanylmethyl]-1H-benzimidazole is Cc1ccccc1OCCCSCc1nc2ccccc2[nH]1.
What is the InChIKey of 2-[3-(2-methylphenoxy)propylsulfanylmethyl]-1H-benzimidazole?
The InChIKey is ODTNNCYFRHFILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2OS/c1-14-7-2-5-10-17(14)21-11-6-12-22-13-18-19-15-8-3-4-9-16(15)20-18/h2-5,7-10H,6,11-13H2,1H3,(H,19,20).
What are the key properties of 2-[3-(2-methylphenoxy)propylsulfanylmethyl]-1H-benzimidazole?
2-[3-(2-methylphenoxy)propylsulfanylmethyl]-1H-benzimidazole has a molecular weight of 312.44 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methylphenoxy)propylsulfanylmethyl]-1H-benzimidazole is sourced from PubChem (CID 2141575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).