2-[(5,6-dimethoxy-1H-benzimidazol-2-yl)sulfinyl]aniline

C15H15N3O3S — CID 19866674

IUPAC2-[(5,6-dimethoxy-1H-benzimidazol-2-yl)sulfinyl]aniline
SMILESCOc1cc2nc(S(=O)c3ccccc3N)[nH]c2cc1OC
InChIInChI=1S/C15H15N3O3S/c1-20-12-7-10-11(8-13(12)21-2)18-15(17-10)22(19)14-6-4-3-5-9(14)16/h3-8H,16H2,1-2H3,(H,17,18)
InChIKeyLIKMGAGHCYMHTE-UHFFFAOYSA-N
MW317.37 g/mol
LogP2.33
Rot. Bonds4

About 2-[(5,6-dimethoxy-1H-benzimidazol-2-yl)sulfinyl]aniline

2-[(5,6-dimethoxy-1H-benzimidazol-2-yl)sulfinyl]aniline (PubChem CID 19866674) has the molecular formula C15H15N3O3S and a molecular weight of 317.37 g/mol. Its IUPAC name is 2-[(5,6-dimethoxy-1H-benzimidazol-2-yl)sulfinyl]aniline.

Molecular Properties

Compound Name2-[(5,6-dimethoxy-1H-benzimidazol-2-yl)sulfinyl]aniline
PubChem CID19866674
Molecular FormulaC15H15N3O3S
Molecular Weight317.37 g/mol
Exact Mass317.08
IUPAC Name2-[(5,6-dimethoxy-1H-benzimidazol-2-yl)sulfinyl]aniline
SMILESCOc1cc2nc(S(=O)c3ccccc3N)[nH]c2cc1OC
InChIInChI=1S/C15H15N3O3S/c1-20-12-7-10-11(8-13(12)21-2)18-15(17-10)22(19)14-6-4-3-5-9(14)16/h3-8H,16H2,1-2H3,(H,17,18)
InChIKeyLIKMGAGHCYMHTE-UHFFFAOYSA-N
XLogP2.33
TPSA90.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-dimethoxy-1H-benzimidazol-2-yl)sulfinyl]aniline?
The IUPAC name of 2-[(5,6-dimethoxy-1H-benzimidazol-2-yl)sulfinyl]aniline (CID 19866674) is 2-[(5,6-dimethoxy-1H-benzimidazol-2-yl)sulfinyl]aniline.
What is the SMILES notation for 2-[(5,6-dimethoxy-1H-benzimidazol-2-yl)sulfinyl]aniline?
The canonical SMILES for 2-[(5,6-dimethoxy-1H-benzimidazol-2-yl)sulfinyl]aniline is COc1cc2nc(S(=O)c3ccccc3N)[nH]c2cc1OC.
What is the InChIKey of 2-[(5,6-dimethoxy-1H-benzimidazol-2-yl)sulfinyl]aniline?
The InChIKey is LIKMGAGHCYMHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3S/c1-20-12-7-10-11(8-13(12)21-2)18-15(17-10)22(19)14-6-4-3-5-9(14)16/h3-8H,16H2,1-2H3,(H,17,18).
What are the key properties of 2-[(5,6-dimethoxy-1H-benzimidazol-2-yl)sulfinyl]aniline?
2-[(5,6-dimethoxy-1H-benzimidazol-2-yl)sulfinyl]aniline has a molecular weight of 317.37 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-dimethoxy-1H-benzimidazol-2-yl)sulfinyl]aniline is sourced from PubChem (CID 19866674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).