2-(2-propan-2-ylsulfanyl-3H-benzimidazol-1-ium-1-yl)ethanol

C12H17N2OS+ — CID 3577289

IUPAC2-(2-propan-2-ylsulfanyl-3H-benzimidazol-1-ium-1-yl)ethanol
SMILESCC(C)Sc1[nH]c2ccccc2[n+]1CCO
InChIInChI=1S/C12H16N2OS/c1-9(2)16-12-13-10-5-3-4-6-11(10)14(12)7-8-15/h3-6,9,15H,7-8H2,1-2H3/p+1
InChIKeyQSYBKEBLDOGLIV-UHFFFAOYSA-O
MW237.35 g/mol
LogP1.95
Rot. Bonds4

About 2-(2-propan-2-ylsulfanyl-3H-benzimidazol-1-ium-1-yl)ethanol

2-(2-propan-2-ylsulfanyl-3H-benzimidazol-1-ium-1-yl)ethanol (PubChem CID 3577289) has the molecular formula C12H17N2OS+ and a molecular weight of 237.35 g/mol. Its IUPAC name is 2-(2-propan-2-ylsulfanyl-3H-benzimidazol-1-ium-1-yl)ethanol.

Molecular Properties

Compound Name2-(2-propan-2-ylsulfanyl-3H-benzimidazol-1-ium-1-yl)ethanol
PubChem CID3577289
Molecular FormulaC12H17N2OS+
Molecular Weight237.35 g/mol
Exact Mass237.11
IUPAC Name2-(2-propan-2-ylsulfanyl-3H-benzimidazol-1-ium-1-yl)ethanol
SMILESCC(C)Sc1[nH]c2ccccc2[n+]1CCO
InChIInChI=1S/C12H16N2OS/c1-9(2)16-12-13-10-5-3-4-6-11(10)14(12)7-8-15/h3-6,9,15H,7-8H2,1-2H3/p+1
InChIKeyQSYBKEBLDOGLIV-UHFFFAOYSA-O
XLogP1.95
TPSA39.90 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-propan-2-ylsulfanyl-3H-benzimidazol-1-ium-1-yl)ethanol?
The IUPAC name of 2-(2-propan-2-ylsulfanyl-3H-benzimidazol-1-ium-1-yl)ethanol (CID 3577289) is 2-(2-propan-2-ylsulfanyl-3H-benzimidazol-1-ium-1-yl)ethanol.
What is the SMILES notation for 2-(2-propan-2-ylsulfanyl-3H-benzimidazol-1-ium-1-yl)ethanol?
The canonical SMILES for 2-(2-propan-2-ylsulfanyl-3H-benzimidazol-1-ium-1-yl)ethanol is CC(C)Sc1[nH]c2ccccc2[n+]1CCO.
What is the InChIKey of 2-(2-propan-2-ylsulfanyl-3H-benzimidazol-1-ium-1-yl)ethanol?
The InChIKey is QSYBKEBLDOGLIV-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H16N2OS/c1-9(2)16-12-13-10-5-3-4-6-11(10)14(12)7-8-15/h3-6,9,15H,7-8H2,1-2H3/p+1.
What are the key properties of 2-(2-propan-2-ylsulfanyl-3H-benzimidazol-1-ium-1-yl)ethanol?
2-(2-propan-2-ylsulfanyl-3H-benzimidazol-1-ium-1-yl)ethanol has a molecular weight of 237.35 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-propan-2-ylsulfanyl-3H-benzimidazol-1-ium-1-yl)ethanol is sourced from PubChem (CID 3577289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).