2-butylsulfanyl-6-methoxy-1H-benzimidazole

C12H16N2OS — CID 40680501

IUPAC2-butylsulfanyl-6-methoxy-1H-benzimidazole
SMILESCCCCSc1nc2ccc(OC)cc2[nH]1
InChIInChI=1S/C12H16N2OS/c1-3-4-7-16-12-13-10-6-5-9(15-2)8-11(10)14-12/h5-6,8H,3-4,7H2,1-2H3,(H,13,14)
InChIKeySUMJDTVJSTZJFC-UHFFFAOYSA-N
MW236.34 g/mol
LogP3.46
Rot. Bonds5

About 2-butylsulfanyl-6-methoxy-1H-benzimidazole

2-butylsulfanyl-6-methoxy-1H-benzimidazole (PubChem CID 40680501) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is 2-butylsulfanyl-6-methoxy-1H-benzimidazole.

Molecular Properties

Compound Name2-butylsulfanyl-6-methoxy-1H-benzimidazole
PubChem CID40680501
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name2-butylsulfanyl-6-methoxy-1H-benzimidazole
SMILESCCCCSc1nc2ccc(OC)cc2[nH]1
InChIInChI=1S/C12H16N2OS/c1-3-4-7-16-12-13-10-6-5-9(15-2)8-11(10)14-12/h5-6,8H,3-4,7H2,1-2H3,(H,13,14)
InChIKeySUMJDTVJSTZJFC-UHFFFAOYSA-N
XLogP3.46
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 53.46
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-butylsulfanyl-6-methoxy-1H-benzimidazole?
The IUPAC name of 2-butylsulfanyl-6-methoxy-1H-benzimidazole (CID 40680501) is 2-butylsulfanyl-6-methoxy-1H-benzimidazole.
What is the SMILES notation for 2-butylsulfanyl-6-methoxy-1H-benzimidazole?
The canonical SMILES for 2-butylsulfanyl-6-methoxy-1H-benzimidazole is CCCCSc1nc2ccc(OC)cc2[nH]1.
What is the InChIKey of 2-butylsulfanyl-6-methoxy-1H-benzimidazole?
The InChIKey is SUMJDTVJSTZJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-3-4-7-16-12-13-10-6-5-9(15-2)8-11(10)14-12/h5-6,8H,3-4,7H2,1-2H3,(H,13,14).
What are the key properties of 2-butylsulfanyl-6-methoxy-1H-benzimidazole?
2-butylsulfanyl-6-methoxy-1H-benzimidazole has a molecular weight of 236.34 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-6-methoxy-1H-benzimidazole is sourced from PubChem (CID 40680501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).