2-(3-methyloxolan-2-yl)-4-methylsulfonyl-1H-benzimidazole

C13H16N2O3S — CID 82008360

IUPAC2-(3-methyloxolan-2-yl)-4-methylsulfonyl-1H-benzimidazole
SMILESCC1CCOC1c1nc2c(S(C)(=O)=O)cccc2[nH]1
InChIInChI=1S/C13H16N2O3S/c1-8-6-7-18-12(8)13-14-9-4-3-5-10(11(9)15-13)19(2,16)17/h3-5,8,12H,6-7H2,1-2H3,(H,14,15)
InChIKeyZMBBMDGNAZHHIZ-UHFFFAOYSA-N
MW280.35 g/mol
LogP2.06
Rot. Bonds2

About 2-(3-methyloxolan-2-yl)-4-methylsulfonyl-1H-benzimidazole

2-(3-methyloxolan-2-yl)-4-methylsulfonyl-1H-benzimidazole (PubChem CID 82008360) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-(3-methyloxolan-2-yl)-4-methylsulfonyl-1H-benzimidazole.

Molecular Properties

Compound Name2-(3-methyloxolan-2-yl)-4-methylsulfonyl-1H-benzimidazole
PubChem CID82008360
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name2-(3-methyloxolan-2-yl)-4-methylsulfonyl-1H-benzimidazole
SMILESCC1CCOC1c1nc2c(S(C)(=O)=O)cccc2[nH]1
InChIInChI=1S/C13H16N2O3S/c1-8-6-7-18-12(8)13-14-9-4-3-5-10(11(9)15-13)19(2,16)17/h3-5,8,12H,6-7H2,1-2H3,(H,14,15)
InChIKeyZMBBMDGNAZHHIZ-UHFFFAOYSA-N
XLogP2.06
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(3-methyloxolan-2-yl)-4-methylsulfonyl-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-methyloxolan-2-yl)-4-methylsulfonyl-1H-benzimidazole?
The IUPAC name of 2-(3-methyloxolan-2-yl)-4-methylsulfonyl-1H-benzimidazole (CID 82008360) is 2-(3-methyloxolan-2-yl)-4-methylsulfonyl-1H-benzimidazole.
What is the SMILES notation for 2-(3-methyloxolan-2-yl)-4-methylsulfonyl-1H-benzimidazole?
The canonical SMILES for 2-(3-methyloxolan-2-yl)-4-methylsulfonyl-1H-benzimidazole is CC1CCOC1c1nc2c(S(C)(=O)=O)cccc2[nH]1.
What is the InChIKey of 2-(3-methyloxolan-2-yl)-4-methylsulfonyl-1H-benzimidazole?
The InChIKey is ZMBBMDGNAZHHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-8-6-7-18-12(8)13-14-9-4-3-5-10(11(9)15-13)19(2,16)17/h3-5,8,12H,6-7H2,1-2H3,(H,14,15).
What are the key properties of 2-(3-methyloxolan-2-yl)-4-methylsulfonyl-1H-benzimidazole?
2-(3-methyloxolan-2-yl)-4-methylsulfonyl-1H-benzimidazole has a molecular weight of 280.35 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyloxolan-2-yl)-4-methylsulfonyl-1H-benzimidazole is sourced from PubChem (CID 82008360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).