4-[2-(1H-benzimidazol-2-ylsulfanyl)-1-hydroxyethyl]-2,6-ditert-butylphenol

C23H30N2O2S — CID 2859327

IUPAC4-[2-(1H-benzimidazol-2-ylsulfanyl)-1-hydroxyethyl]-2,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(C(O)CSc2nc3ccccc3[nH]2)cc(C(C)(C)C)c1O
InChIInChI=1S/C23H30N2O2S/c1-22(2,3)15-11-14(12-16(20(15)27)23(4,5)6)19(26)13-28-21-24-17-9-7-8-10-18(17)25-21/h7-12,19,26-27H,13H2,1-6H3,(H,24,25)
InChIKeyXHAYFDVWZGRSII-UHFFFAOYSA-N
MW398.57 g/mol
LogP5.69
Rot. Bonds4

About 4-[2-(1H-benzimidazol-2-ylsulfanyl)-1-hydroxyethyl]-2,6-ditert-butylphenol

4-[2-(1H-benzimidazol-2-ylsulfanyl)-1-hydroxyethyl]-2,6-ditert-butylphenol (PubChem CID 2859327) has the molecular formula C23H30N2O2S and a molecular weight of 398.57 g/mol. Its IUPAC name is 4-[2-(1H-benzimidazol-2-ylsulfanyl)-1-hydroxyethyl]-2,6-ditert-butylphenol.

Molecular Properties

Compound Name4-[2-(1H-benzimidazol-2-ylsulfanyl)-1-hydroxyethyl]-2,6-ditert-butylphenol
PubChem CID2859327
Molecular FormulaC23H30N2O2S
Molecular Weight398.57 g/mol
Exact Mass398.20
IUPAC Name4-[2-(1H-benzimidazol-2-ylsulfanyl)-1-hydroxyethyl]-2,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(C(O)CSc2nc3ccccc3[nH]2)cc(C(C)(C)C)c1O
InChIInChI=1S/C23H30N2O2S/c1-22(2,3)15-11-14(12-16(20(15)27)23(4,5)6)19(26)13-28-21-24-17-9-7-8-10-18(17)25-21/h7-12,19,26-27H,13H2,1-6H3,(H,24,25)
InChIKeyXHAYFDVWZGRSII-UHFFFAOYSA-N
XLogP5.69
TPSA69.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.57
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1H-benzimidazol-2-ylsulfanyl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 1383157
3-(1H-benzimidazol-2-ylsulfanyl)propane-1,2-diol
CID 2827673
2-[(2S)-2-methylbutyl]sulfanyl-1H-benzimidazole
CID 42135960
1-(1H-benzimidazol-2-ylsulfanyl)-3-(propan-2-ylamino)propan-2-ol
CID 43166360
4-(1H-benzimidazol-2-ylsulfanyl)-2-methylbutan-2-ol
CID 79175690
1-(1H-benzimidazol-2-ylsulfanyl)-N-methylpropan-2-amine
CID 64621315
3-(1H-benzimidazol-2-ylsulfanyl)-2-methylpropanenitrile
CID 43242882
[3-(1H-benzimidazol-2-ylsulfanyl)-2-hydroxypropyl] 2,2-dimethylbutanoate
CID 59319740
1-(1H-benzimidazol-2-ylsulfanyl)-3-(propylamino)propan-2-ol
CID 43166361
2-(2-fluoropropylsulfanyl)-3H-benzimidazol-5-ol
CID 84617418
1-(1H-benzimidazol-2-ylsulfanyl)-N-methylbutan-2-amine
CID 64621295
2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 11200714

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1H-benzimidazol-2-ylsulfanyl)-1-hydroxyethyl]-2,6-ditert-butylphenol?
The IUPAC name of 4-[2-(1H-benzimidazol-2-ylsulfanyl)-1-hydroxyethyl]-2,6-ditert-butylphenol (CID 2859327) is 4-[2-(1H-benzimidazol-2-ylsulfanyl)-1-hydroxyethyl]-2,6-ditert-butylphenol.
What is the SMILES notation for 4-[2-(1H-benzimidazol-2-ylsulfanyl)-1-hydroxyethyl]-2,6-ditert-butylphenol?
The canonical SMILES for 4-[2-(1H-benzimidazol-2-ylsulfanyl)-1-hydroxyethyl]-2,6-ditert-butylphenol is CC(C)(C)c1cc(C(O)CSc2nc3ccccc3[nH]2)cc(C(C)(C)C)c1O.
What is the InChIKey of 4-[2-(1H-benzimidazol-2-ylsulfanyl)-1-hydroxyethyl]-2,6-ditert-butylphenol?
The InChIKey is XHAYFDVWZGRSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O2S/c1-22(2,3)15-11-14(12-16(20(15)27)23(4,5)6)19(26)13-28-21-24-17-9-7-8-10-18(17)25-21/h7-12,19,26-27H,13H2,1-6H3,(H,24,25).
What are the key properties of 4-[2-(1H-benzimidazol-2-ylsulfanyl)-1-hydroxyethyl]-2,6-ditert-butylphenol?
4-[2-(1H-benzimidazol-2-ylsulfanyl)-1-hydroxyethyl]-2,6-ditert-butylphenol has a molecular weight of 398.57 g/mol, XLogP of 5.69, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1H-benzimidazol-2-ylsulfanyl)-1-hydroxyethyl]-2,6-ditert-butylphenol is sourced from PubChem (CID 2859327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).