2-(6,7-dihydro-1H-benzimidazol-2-ylsulfinylmethyl)-N,N,4-trimethylaniline

C17H21N3OS — CID 70397298

IUPAC2-(6,7-dihydro-1H-benzimidazol-2-ylsulfinylmethyl)-N,N,4-trimethylaniline
SMILESCc1ccc(N(C)C)c(CS(=O)c2nc3c([nH]2)CCC=C3)c1
InChIInChI=1S/C17H21N3OS/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/h4,6,8-10H,5,7,11H2,1-3H3,(H,18,19)
InChIKeyXYPUIDDWSUVBII-UHFFFAOYSA-N
MW315.44 g/mol
LogP3.05
Rot. Bonds4

About 2-(6,7-dihydro-1H-benzimidazol-2-ylsulfinylmethyl)-N,N,4-trimethylaniline

2-(6,7-dihydro-1H-benzimidazol-2-ylsulfinylmethyl)-N,N,4-trimethylaniline (PubChem CID 70397298) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is 2-(6,7-dihydro-1H-benzimidazol-2-ylsulfinylmethyl)-N,N,4-trimethylaniline.

Molecular Properties

Compound Name2-(6,7-dihydro-1H-benzimidazol-2-ylsulfinylmethyl)-N,N,4-trimethylaniline
PubChem CID70397298
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Name2-(6,7-dihydro-1H-benzimidazol-2-ylsulfinylmethyl)-N,N,4-trimethylaniline
SMILESCc1ccc(N(C)C)c(CS(=O)c2nc3c([nH]2)CCC=C3)c1
InChIInChI=1S/C17H21N3OS/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/h4,6,8-10H,5,7,11H2,1-3H3,(H,18,19)
InChIKeyXYPUIDDWSUVBII-UHFFFAOYSA-N
XLogP3.05
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dihydro-1H-benzimidazol-2-ylsulfinylmethyl)-N,N,4-trimethylaniline?
The IUPAC name of 2-(6,7-dihydro-1H-benzimidazol-2-ylsulfinylmethyl)-N,N,4-trimethylaniline (CID 70397298) is 2-(6,7-dihydro-1H-benzimidazol-2-ylsulfinylmethyl)-N,N,4-trimethylaniline.
What is the SMILES notation for 2-(6,7-dihydro-1H-benzimidazol-2-ylsulfinylmethyl)-N,N,4-trimethylaniline?
The canonical SMILES for 2-(6,7-dihydro-1H-benzimidazol-2-ylsulfinylmethyl)-N,N,4-trimethylaniline is Cc1ccc(N(C)C)c(CS(=O)c2nc3c([nH]2)CCC=C3)c1.
What is the InChIKey of 2-(6,7-dihydro-1H-benzimidazol-2-ylsulfinylmethyl)-N,N,4-trimethylaniline?
The InChIKey is XYPUIDDWSUVBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS/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/h4,6,8-10H,5,7,11H2,1-3H3,(H,18,19).
What are the key properties of 2-(6,7-dihydro-1H-benzimidazol-2-ylsulfinylmethyl)-N,N,4-trimethylaniline?
2-(6,7-dihydro-1H-benzimidazol-2-ylsulfinylmethyl)-N,N,4-trimethylaniline has a molecular weight of 315.44 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dihydro-1H-benzimidazol-2-ylsulfinylmethyl)-N,N,4-trimethylaniline is sourced from PubChem (CID 70397298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).