2-(propan-2-ylsulfanylmethyl)-1H-benzimidazole

C11H14N2S — CID 895805

IUPAC2-(propan-2-ylsulfanylmethyl)-1H-benzimidazole
SMILESCC(C)SCc1nc2ccccc2[nH]1
InChIInChI=1S/C11H14N2S/c1-8(2)14-7-11-12-9-5-3-4-6-10(9)13-11/h3-6,8H,7H2,1-2H3,(H,12,13)
InChIKeyRQTSQMIZVOXTDU-UHFFFAOYSA-N
MW206.31 g/mol
LogP3.20
Rot. Bonds3

About 2-(propan-2-ylsulfanylmethyl)-1H-benzimidazole

2-(propan-2-ylsulfanylmethyl)-1H-benzimidazole (PubChem CID 895805) has the molecular formula C11H14N2S and a molecular weight of 206.31 g/mol. Its IUPAC name is 2-(propan-2-ylsulfanylmethyl)-1H-benzimidazole.

Molecular Properties

Compound Name2-(propan-2-ylsulfanylmethyl)-1H-benzimidazole
PubChem CID895805
Molecular FormulaC11H14N2S
Molecular Weight206.31 g/mol
Exact Mass206.09
IUPAC Name2-(propan-2-ylsulfanylmethyl)-1H-benzimidazole
SMILESCC(C)SCc1nc2ccccc2[nH]1
InChIInChI=1S/C11H14N2S/c1-8(2)14-7-11-12-9-5-3-4-6-10(9)13-11/h3-6,8H,7H2,1-2H3,(H,12,13)
InChIKeyRQTSQMIZVOXTDU-UHFFFAOYSA-N
XLogP3.20
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(propan-2-ylsulfanylmethyl)-1H-benzimidazole?
The IUPAC name of 2-(propan-2-ylsulfanylmethyl)-1H-benzimidazole (CID 895805) is 2-(propan-2-ylsulfanylmethyl)-1H-benzimidazole.
What is the SMILES notation for 2-(propan-2-ylsulfanylmethyl)-1H-benzimidazole?
The canonical SMILES for 2-(propan-2-ylsulfanylmethyl)-1H-benzimidazole is CC(C)SCc1nc2ccccc2[nH]1.
What is the InChIKey of 2-(propan-2-ylsulfanylmethyl)-1H-benzimidazole?
The InChIKey is RQTSQMIZVOXTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2S/c1-8(2)14-7-11-12-9-5-3-4-6-10(9)13-11/h3-6,8H,7H2,1-2H3,(H,12,13).
What are the key properties of 2-(propan-2-ylsulfanylmethyl)-1H-benzimidazole?
2-(propan-2-ylsulfanylmethyl)-1H-benzimidazole has a molecular weight of 206.31 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propan-2-ylsulfanylmethyl)-1H-benzimidazole is sourced from PubChem (CID 895805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).