2-(2-methylprop-2-enylsulfanylmethyl)-1H-benzimidazole

C12H14N2S — CID 962339

IUPAC2-(2-methylprop-2-enylsulfanylmethyl)-1H-benzimidazole
SMILESC=C(C)CSCc1nc2ccccc2[nH]1
InChIInChI=1S/C12H14N2S/c1-9(2)7-15-8-12-13-10-5-3-4-6-11(10)14-12/h3-6H,1,7-8H2,2H3,(H,13,14)
InChIKeyLXCKMVZJZMRYST-UHFFFAOYSA-N
MW218.32 g/mol
LogP3.37
Rot. Bonds4

About 2-(2-methylprop-2-enylsulfanylmethyl)-1H-benzimidazole

2-(2-methylprop-2-enylsulfanylmethyl)-1H-benzimidazole (PubChem CID 962339) has the molecular formula C12H14N2S and a molecular weight of 218.32 g/mol. Its IUPAC name is 2-(2-methylprop-2-enylsulfanylmethyl)-1H-benzimidazole.

Molecular Properties

Compound Name2-(2-methylprop-2-enylsulfanylmethyl)-1H-benzimidazole
PubChem CID962339
Molecular FormulaC12H14N2S
Molecular Weight218.32 g/mol
Exact Mass218.09
IUPAC Name2-(2-methylprop-2-enylsulfanylmethyl)-1H-benzimidazole
SMILESC=C(C)CSCc1nc2ccccc2[nH]1
InChIInChI=1S/C12H14N2S/c1-9(2)7-15-8-12-13-10-5-3-4-6-11(10)14-12/h3-6H,1,7-8H2,2H3,(H,13,14)
InChIKeyLXCKMVZJZMRYST-UHFFFAOYSA-N
XLogP3.37
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enylsulfanylmethyl)-1H-benzimidazole?
The IUPAC name of 2-(2-methylprop-2-enylsulfanylmethyl)-1H-benzimidazole (CID 962339) is 2-(2-methylprop-2-enylsulfanylmethyl)-1H-benzimidazole.
What is the SMILES notation for 2-(2-methylprop-2-enylsulfanylmethyl)-1H-benzimidazole?
The canonical SMILES for 2-(2-methylprop-2-enylsulfanylmethyl)-1H-benzimidazole is C=C(C)CSCc1nc2ccccc2[nH]1.
What is the InChIKey of 2-(2-methylprop-2-enylsulfanylmethyl)-1H-benzimidazole?
The InChIKey is LXCKMVZJZMRYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2S/c1-9(2)7-15-8-12-13-10-5-3-4-6-11(10)14-12/h3-6H,1,7-8H2,2H3,(H,13,14).
What are the key properties of 2-(2-methylprop-2-enylsulfanylmethyl)-1H-benzimidazole?
2-(2-methylprop-2-enylsulfanylmethyl)-1H-benzimidazole has a molecular weight of 218.32 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enylsulfanylmethyl)-1H-benzimidazole is sourced from PubChem (CID 962339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).