2-(1H-benzimidazol-2-ylsulfanyl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone

C23H28N2O2S — CID 1383157

IUPAC2-(1H-benzimidazol-2-ylsulfanyl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
SMILESCC(C)(C)c1cc(C(=O)CSc2nc3ccccc3[nH]2)cc(C(C)(C)C)c1O
InChIInChI=1S/C23H28N2O2S/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/h7-12,27H,13H2,1-6H3,(H,24,25)
InChIKeyAWAARFMNDABSQC-UHFFFAOYSA-N
MW396.56 g/mol
LogP5.84
Rot. Bonds4

About 2-(1H-benzimidazol-2-ylsulfanyl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone

2-(1H-benzimidazol-2-ylsulfanyl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone (PubChem CID 1383157) has the molecular formula C23H28N2O2S and a molecular weight of 396.56 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylsulfanyl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylsulfanyl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
PubChem CID1383157
Molecular FormulaC23H28N2O2S
Molecular Weight396.56 g/mol
Exact Mass396.19
IUPAC Name2-(1H-benzimidazol-2-ylsulfanyl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
SMILESCC(C)(C)c1cc(C(=O)CSc2nc3ccccc3[nH]2)cc(C(C)(C)C)c1O
InChIInChI=1S/C23H28N2O2S/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/h7-12,27H,13H2,1-6H3,(H,24,25)
InChIKeyAWAARFMNDABSQC-UHFFFAOYSA-N
XLogP5.84
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.56
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(1H-benzimidazol-2-ylsulfanyl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 11200714
4-[2-(1H-benzimidazol-2-ylsulfanyl)-1-hydroxyethyl]-2,6-ditert-butylphenol
CID 2859327
2-(1H-benzimidazol-2-ylsulfanyl)-1-(3,4-dichlorophenyl)ethanone
CID 747420
2-(1H-benzimidazol-2-ylsulfanyl)-1-(3-chlorophenyl)ethanone
CID 43218263
2-(1H-benzimidazol-2-ylsulfanyl)-1-(3,4-dichlorophenyl)ethanone;hydrobromide
CID 2828877
2-(1H-benzimidazol-2-ylsulfanyl)-1-(2,4-dimethylphenyl)ethanone
CID 853110
3-(1H-benzimidazol-2-yl)-5-tert-butyl-4-hydroxybenzoic acid
CID 141482753
2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-tert-butylphenyl)acetamide
CID 2387242
2-(1H-benzimidazol-2-ylsulfanyl)-1-(9H-fluoren-3-yl)ethanone
CID 2420704
2-(1H-benzimidazol-2-ylsulfanyl)-1-(2-fluorophenyl)ethanone
CID 2436081
2-(1H-benzimidazol-2-ylsulfanyl)-1-(1-benzofuran-2-yl)ethanone
CID 2335628
2-(1H-benzimidazol-2-ylsulfanyl)-1-(2,5-difluorophenyl)ethanone
CID 43218350

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone?
The IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone (CID 1383157) is 2-(1H-benzimidazol-2-ylsulfanyl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylsulfanyl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone?
The canonical SMILES for 2-(1H-benzimidazol-2-ylsulfanyl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone is CC(C)(C)c1cc(C(=O)CSc2nc3ccccc3[nH]2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2-(1H-benzimidazol-2-ylsulfanyl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone?
The InChIKey is AWAARFMNDABSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O2S/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/h7-12,27H,13H2,1-6H3,(H,24,25).
What are the key properties of 2-(1H-benzimidazol-2-ylsulfanyl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone?
2-(1H-benzimidazol-2-ylsulfanyl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone has a molecular weight of 396.56 g/mol, XLogP of 5.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylsulfanyl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone is sourced from PubChem (CID 1383157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).