2-(3-methylbutylsulfanyl)-1H-benzimidazole

C12H16N2S — CID 713234

IUPAC2-(3-methylbutylsulfanyl)-1H-benzimidazole
SMILESCC(C)CCSc1nc2ccccc2[nH]1
InChIInChI=1S/C12H16N2S/c1-9(2)7-8-15-12-13-10-5-3-4-6-11(10)14-12/h3-6,9H,7-8H2,1-2H3,(H,13,14)
InChIKeyFMYZISVQEBCWQS-UHFFFAOYSA-N
MW220.34 g/mol
LogP3.70
Rot. Bonds4

About 2-(3-methylbutylsulfanyl)-1H-benzimidazole

2-(3-methylbutylsulfanyl)-1H-benzimidazole (PubChem CID 713234) has the molecular formula C12H16N2S and a molecular weight of 220.34 g/mol. Its IUPAC name is 2-(3-methylbutylsulfanyl)-1H-benzimidazole.

Molecular Properties

Compound Name2-(3-methylbutylsulfanyl)-1H-benzimidazole
PubChem CID713234
Molecular FormulaC12H16N2S
Molecular Weight220.34 g/mol
Exact Mass220.10
IUPAC Name2-(3-methylbutylsulfanyl)-1H-benzimidazole
SMILESCC(C)CCSc1nc2ccccc2[nH]1
InChIInChI=1S/C12H16N2S/c1-9(2)7-8-15-12-13-10-5-3-4-6-11(10)14-12/h3-6,9H,7-8H2,1-2H3,(H,13,14)
InChIKeyFMYZISVQEBCWQS-UHFFFAOYSA-N
XLogP3.70
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(3-methylbutylsulfanyl)-1H-benzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutylsulfanyl)-1H-benzimidazole?
The IUPAC name of 2-(3-methylbutylsulfanyl)-1H-benzimidazole (CID 713234) is 2-(3-methylbutylsulfanyl)-1H-benzimidazole.
What is the SMILES notation for 2-(3-methylbutylsulfanyl)-1H-benzimidazole?
The canonical SMILES for 2-(3-methylbutylsulfanyl)-1H-benzimidazole is CC(C)CCSc1nc2ccccc2[nH]1.
What is the InChIKey of 2-(3-methylbutylsulfanyl)-1H-benzimidazole?
The InChIKey is FMYZISVQEBCWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2S/c1-9(2)7-8-15-12-13-10-5-3-4-6-11(10)14-12/h3-6,9H,7-8H2,1-2H3,(H,13,14).
What are the key properties of 2-(3-methylbutylsulfanyl)-1H-benzimidazole?
2-(3-methylbutylsulfanyl)-1H-benzimidazole has a molecular weight of 220.34 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutylsulfanyl)-1H-benzimidazole is sourced from PubChem (CID 713234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).