2-benzylsulfanyl-5-methoxy-1-methylbenzimidazole

C16H16N2OS — CID 745097

IUPAC2-benzylsulfanyl-5-methoxy-1-methylbenzimidazole
SMILESCOc1ccc2c(c1)nc(SCc1ccccc1)n2C
InChIInChI=1S/C16H16N2OS/c1-18-15-9-8-13(19-2)10-14(15)17-16(18)20-11-12-6-4-3-5-7-12/h3-10H,11H2,1-2H3
InChIKeyJILHGFPTXHNEIO-UHFFFAOYSA-N
MW284.38 g/mol
LogP3.87
Rot. Bonds4

About 2-benzylsulfanyl-5-methoxy-1-methylbenzimidazole

2-benzylsulfanyl-5-methoxy-1-methylbenzimidazole (PubChem CID 745097) has the molecular formula C16H16N2OS and a molecular weight of 284.38 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-methoxy-1-methylbenzimidazole.

Molecular Properties

Compound Name2-benzylsulfanyl-5-methoxy-1-methylbenzimidazole
PubChem CID745097
Molecular FormulaC16H16N2OS
Molecular Weight284.38 g/mol
Exact Mass284.10
IUPAC Name2-benzylsulfanyl-5-methoxy-1-methylbenzimidazole
SMILESCOc1ccc2c(c1)nc(SCc1ccccc1)n2C
InChIInChI=1S/C16H16N2OS/c1-18-15-9-8-13(19-2)10-14(15)17-16(18)20-11-12-6-4-3-5-7-12/h3-10H,11H2,1-2H3
InChIKeyJILHGFPTXHNEIO-UHFFFAOYSA-N
XLogP3.87
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-5-methoxy-1-methylbenzimidazole?
The IUPAC name of 2-benzylsulfanyl-5-methoxy-1-methylbenzimidazole (CID 745097) is 2-benzylsulfanyl-5-methoxy-1-methylbenzimidazole.
What is the SMILES notation for 2-benzylsulfanyl-5-methoxy-1-methylbenzimidazole?
The canonical SMILES for 2-benzylsulfanyl-5-methoxy-1-methylbenzimidazole is COc1ccc2c(c1)nc(SCc1ccccc1)n2C.
What is the InChIKey of 2-benzylsulfanyl-5-methoxy-1-methylbenzimidazole?
The InChIKey is JILHGFPTXHNEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2OS/c1-18-15-9-8-13(19-2)10-14(15)17-16(18)20-11-12-6-4-3-5-7-12/h3-10H,11H2,1-2H3.
What are the key properties of 2-benzylsulfanyl-5-methoxy-1-methylbenzimidazole?
2-benzylsulfanyl-5-methoxy-1-methylbenzimidazole has a molecular weight of 284.38 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-5-methoxy-1-methylbenzimidazole is sourced from PubChem (CID 745097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).