methyl 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetate

C11H12N2O2S — CID 2523169

IUPACmethyl 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1nc2ccc(C)cc2[nH]1
InChIInChI=1S/C11H12N2O2S/c1-7-3-4-8-9(5-7)13-11(12-8)16-6-10(14)15-2/h3-5H,6H2,1-2H3,(H,12,13)
InChIKeyKXNVNWHABSNJEB-UHFFFAOYSA-N
MW236.30 g/mol
LogP2.14
Rot. Bonds3

About methyl 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetate

methyl 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetate (PubChem CID 2523169) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is methyl 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetate
PubChem CID2523169
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Namemethyl 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1nc2ccc(C)cc2[nH]1
InChIInChI=1S/C11H12N2O2S/c1-7-3-4-8-9(5-7)13-11(12-8)16-6-10(14)15-2/h3-5H,6H2,1-2H3,(H,12,13)
InChIKeyKXNVNWHABSNJEB-UHFFFAOYSA-N
XLogP2.14
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetate 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 methyl 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetate?
The IUPAC name of methyl 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetate (CID 2523169) is methyl 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetate.
What is the SMILES notation for methyl 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetate?
The canonical SMILES for methyl 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetate is COC(=O)CSc1nc2ccc(C)cc2[nH]1.
What is the InChIKey of methyl 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetate?
The InChIKey is KXNVNWHABSNJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c1-7-3-4-8-9(5-7)13-11(12-8)16-6-10(14)15-2/h3-5H,6H2,1-2H3,(H,12,13).
What are the key properties of methyl 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetate?
methyl 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetate has a molecular weight of 236.30 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetate is sourced from PubChem (CID 2523169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).