2-(1H-benzimidazol-2-ylsulfinylmethyl)-3-methylaniline

C15H15N3OS — CID 14064684

IUPAC2-(1H-benzimidazol-2-ylsulfinylmethyl)-3-methylaniline
SMILESCc1cccc(N)c1CS(=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C15H15N3OS/c1-10-5-4-6-12(16)11(10)9-20(19)15-17-13-7-2-3-8-14(13)18-15/h2-8H,9,16H2,1H3,(H,17,18)
InChIKeyZYKOAVUBGMCLPJ-UHFFFAOYSA-N
MW285.37 g/mol
LogP2.76
Rot. Bonds3

About 2-(1H-benzimidazol-2-ylsulfinylmethyl)-3-methylaniline

2-(1H-benzimidazol-2-ylsulfinylmethyl)-3-methylaniline (PubChem CID 14064684) has the molecular formula C15H15N3OS and a molecular weight of 285.37 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylsulfinylmethyl)-3-methylaniline.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylsulfinylmethyl)-3-methylaniline
PubChem CID14064684
Molecular FormulaC15H15N3OS
Molecular Weight285.37 g/mol
Exact Mass285.09
IUPAC Name2-(1H-benzimidazol-2-ylsulfinylmethyl)-3-methylaniline
SMILESCc1cccc(N)c1CS(=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C15H15N3OS/c1-10-5-4-6-12(16)11(10)9-20(19)15-17-13-7-2-3-8-14(13)18-15/h2-8H,9,16H2,1H3,(H,17,18)
InChIKeyZYKOAVUBGMCLPJ-UHFFFAOYSA-N
XLogP2.76
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(1H-benzimidazol-2-ylsulfinylmethyl)-3-methylaniline?
The IUPAC name of 2-(1H-benzimidazol-2-ylsulfinylmethyl)-3-methylaniline (CID 14064684) is 2-(1H-benzimidazol-2-ylsulfinylmethyl)-3-methylaniline.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylsulfinylmethyl)-3-methylaniline?
The canonical SMILES for 2-(1H-benzimidazol-2-ylsulfinylmethyl)-3-methylaniline is Cc1cccc(N)c1CS(=O)c1nc2ccccc2[nH]1.
What is the InChIKey of 2-(1H-benzimidazol-2-ylsulfinylmethyl)-3-methylaniline?
The InChIKey is ZYKOAVUBGMCLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3OS/c1-10-5-4-6-12(16)11(10)9-20(19)15-17-13-7-2-3-8-14(13)18-15/h2-8H,9,16H2,1H3,(H,17,18).
What are the key properties of 2-(1H-benzimidazol-2-ylsulfinylmethyl)-3-methylaniline?
2-(1H-benzimidazol-2-ylsulfinylmethyl)-3-methylaniline has a molecular weight of 285.37 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylsulfinylmethyl)-3-methylaniline is sourced from PubChem (CID 14064684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).