2-(5H-benzimidazol-2-ylsulfinylmethyl)-N,N,4-trimethylaniline

C17H19N3OS — CID 70397296

IUPAC2-(5H-benzimidazol-2-ylsulfinylmethyl)-N,N,4-trimethylaniline
SMILESCc1ccc(N(C)C)c(CS(=O)C2=NC3=CCC=CC3=N2)c1
InChIInChI=1S/C17H19N3OS/c1-12-8-9-16(20(2)3)13(10-12)11-22(21)17-18-14-6-4-5-7-15(14)19-17/h4,6-10H,5,11H2,1-3H3
InChIKeyGWKHYPMWYQHUSO-UHFFFAOYSA-N
MW313.43 g/mol
LogP2.96
Rot. Bonds3

About 2-(5H-benzimidazol-2-ylsulfinylmethyl)-N,N,4-trimethylaniline

2-(5H-benzimidazol-2-ylsulfinylmethyl)-N,N,4-trimethylaniline (PubChem CID 70397296) has the molecular formula C17H19N3OS and a molecular weight of 313.43 g/mol. Its IUPAC name is 2-(5H-benzimidazol-2-ylsulfinylmethyl)-N,N,4-trimethylaniline.

Molecular Properties

Compound Name2-(5H-benzimidazol-2-ylsulfinylmethyl)-N,N,4-trimethylaniline
PubChem CID70397296
Molecular FormulaC17H19N3OS
Molecular Weight313.43 g/mol
Exact Mass313.12
IUPAC Name2-(5H-benzimidazol-2-ylsulfinylmethyl)-N,N,4-trimethylaniline
SMILESCc1ccc(N(C)C)c(CS(=O)C2=NC3=CCC=CC3=N2)c1
InChIInChI=1S/C17H19N3OS/c1-12-8-9-16(20(2)3)13(10-12)11-22(21)17-18-14-6-4-5-7-15(14)19-17/h4,6-10H,5,11H2,1-3H3
InChIKeyGWKHYPMWYQHUSO-UHFFFAOYSA-N
XLogP2.96
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5H-benzimidazol-2-ylsulfinylmethyl)-N,N,4-trimethylaniline?
The IUPAC name of 2-(5H-benzimidazol-2-ylsulfinylmethyl)-N,N,4-trimethylaniline (CID 70397296) is 2-(5H-benzimidazol-2-ylsulfinylmethyl)-N,N,4-trimethylaniline.
What is the SMILES notation for 2-(5H-benzimidazol-2-ylsulfinylmethyl)-N,N,4-trimethylaniline?
The canonical SMILES for 2-(5H-benzimidazol-2-ylsulfinylmethyl)-N,N,4-trimethylaniline is Cc1ccc(N(C)C)c(CS(=O)C2=NC3=CCC=CC3=N2)c1.
What is the InChIKey of 2-(5H-benzimidazol-2-ylsulfinylmethyl)-N,N,4-trimethylaniline?
The InChIKey is GWKHYPMWYQHUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3OS/c1-12-8-9-16(20(2)3)13(10-12)11-22(21)17-18-14-6-4-5-7-15(14)19-17/h4,6-10H,5,11H2,1-3H3.
What are the key properties of 2-(5H-benzimidazol-2-ylsulfinylmethyl)-N,N,4-trimethylaniline?
2-(5H-benzimidazol-2-ylsulfinylmethyl)-N,N,4-trimethylaniline has a molecular weight of 313.43 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5H-benzimidazol-2-ylsulfinylmethyl)-N,N,4-trimethylaniline is sourced from PubChem (CID 70397296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).