6-methoxy-2-(oxiran-2-ylmethylsulfanyl)-1H-benzimidazole

C11H12N2O2S — CID 43187883

IUPAC6-methoxy-2-(oxiran-2-ylmethylsulfanyl)-1H-benzimidazole
SMILESCOc1ccc2nc(SCC3CO3)[nH]c2c1
InChIInChI=1S/C11H12N2O2S/c1-14-7-2-3-9-10(4-7)13-11(12-9)16-6-8-5-15-8/h2-4,8H,5-6H2,1H3,(H,12,13)
InChIKeyKWTXRCMYRDCUGY-UHFFFAOYSA-N
MW236.30 g/mol
LogP2.06
Rot. Bonds4

About 6-methoxy-2-(oxiran-2-ylmethylsulfanyl)-1H-benzimidazole

6-methoxy-2-(oxiran-2-ylmethylsulfanyl)-1H-benzimidazole (PubChem CID 43187883) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is 6-methoxy-2-(oxiran-2-ylmethylsulfanyl)-1H-benzimidazole.

Molecular Properties

Compound Name6-methoxy-2-(oxiran-2-ylmethylsulfanyl)-1H-benzimidazole
PubChem CID43187883
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Name6-methoxy-2-(oxiran-2-ylmethylsulfanyl)-1H-benzimidazole
SMILESCOc1ccc2nc(SCC3CO3)[nH]c2c1
InChIInChI=1S/C11H12N2O2S/c1-14-7-2-3-9-10(4-7)13-11(12-9)16-6-8-5-15-8/h2-4,8H,5-6H2,1H3,(H,12,13)
InChIKeyKWTXRCMYRDCUGY-UHFFFAOYSA-N
XLogP2.06
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-(oxiran-2-ylmethylsulfanyl)-1H-benzimidazole?
The IUPAC name of 6-methoxy-2-(oxiran-2-ylmethylsulfanyl)-1H-benzimidazole (CID 43187883) is 6-methoxy-2-(oxiran-2-ylmethylsulfanyl)-1H-benzimidazole.
What is the SMILES notation for 6-methoxy-2-(oxiran-2-ylmethylsulfanyl)-1H-benzimidazole?
The canonical SMILES for 6-methoxy-2-(oxiran-2-ylmethylsulfanyl)-1H-benzimidazole is COc1ccc2nc(SCC3CO3)[nH]c2c1.
What is the InChIKey of 6-methoxy-2-(oxiran-2-ylmethylsulfanyl)-1H-benzimidazole?
The InChIKey is KWTXRCMYRDCUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c1-14-7-2-3-9-10(4-7)13-11(12-9)16-6-8-5-15-8/h2-4,8H,5-6H2,1H3,(H,12,13).
What are the key properties of 6-methoxy-2-(oxiran-2-ylmethylsulfanyl)-1H-benzimidazole?
6-methoxy-2-(oxiran-2-ylmethylsulfanyl)-1H-benzimidazole has a molecular weight of 236.30 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-(oxiran-2-ylmethylsulfanyl)-1H-benzimidazole is sourced from PubChem (CID 43187883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).