5,6-dimethyl-2-(phenylsulfanylmethyl)-1H-benzimidazole

C16H16N2S — CID 79217109

IUPAC5,6-dimethyl-2-(phenylsulfanylmethyl)-1H-benzimidazole
SMILESCc1cc2nc(CSc3ccccc3)[nH]c2cc1C
InChIInChI=1S/C16H16N2S/c1-11-8-14-15(9-12(11)2)18-16(17-14)10-19-13-6-4-3-5-7-13/h3-9H,10H2,1-2H3,(H,17,18)
InChIKeyIEYSTCCSDBUNIJ-UHFFFAOYSA-N
MW268.38 g/mol
LogP4.47
Rot. Bonds3

About 5,6-dimethyl-2-(phenylsulfanylmethyl)-1H-benzimidazole

5,6-dimethyl-2-(phenylsulfanylmethyl)-1H-benzimidazole (PubChem CID 79217109) has the molecular formula C16H16N2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 5,6-dimethyl-2-(phenylsulfanylmethyl)-1H-benzimidazole.

Molecular Properties

Compound Name5,6-dimethyl-2-(phenylsulfanylmethyl)-1H-benzimidazole
PubChem CID79217109
Molecular FormulaC16H16N2S
Molecular Weight268.38 g/mol
Exact Mass268.10
IUPAC Name5,6-dimethyl-2-(phenylsulfanylmethyl)-1H-benzimidazole
SMILESCc1cc2nc(CSc3ccccc3)[nH]c2cc1C
InChIInChI=1S/C16H16N2S/c1-11-8-14-15(9-12(11)2)18-16(17-14)10-19-13-6-4-3-5-7-13/h3-9H,10H2,1-2H3,(H,17,18)
InChIKeyIEYSTCCSDBUNIJ-UHFFFAOYSA-N
XLogP4.47
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2-(phenylsulfanylmethyl)-1H-benzimidazole?
The IUPAC name of 5,6-dimethyl-2-(phenylsulfanylmethyl)-1H-benzimidazole (CID 79217109) is 5,6-dimethyl-2-(phenylsulfanylmethyl)-1H-benzimidazole.
What is the SMILES notation for 5,6-dimethyl-2-(phenylsulfanylmethyl)-1H-benzimidazole?
The canonical SMILES for 5,6-dimethyl-2-(phenylsulfanylmethyl)-1H-benzimidazole is Cc1cc2nc(CSc3ccccc3)[nH]c2cc1C.
What is the InChIKey of 5,6-dimethyl-2-(phenylsulfanylmethyl)-1H-benzimidazole?
The InChIKey is IEYSTCCSDBUNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2S/c1-11-8-14-15(9-12(11)2)18-16(17-14)10-19-13-6-4-3-5-7-13/h3-9H,10H2,1-2H3,(H,17,18).
What are the key properties of 5,6-dimethyl-2-(phenylsulfanylmethyl)-1H-benzimidazole?
5,6-dimethyl-2-(phenylsulfanylmethyl)-1H-benzimidazole has a molecular weight of 268.38 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2-(phenylsulfanylmethyl)-1H-benzimidazole is sourced from PubChem (CID 79217109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).