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

C23H28N2O2S — CID 3509434

IUPAC1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-sulfanylidene-3H-benzimidazol-1-yl)ethanone
SMILESCC(C)(C)c1cc(C(=O)Cn2c(=S)[nH]c3ccccc32)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)13-25-18-10-8-7-9-17(18)24-21(25)28/h7-12,27H,13H2,1-6H3,(H,24,28)
InChIKeyPURAXHGCYQTVKJ-UHFFFAOYSA-N
MW396.56 g/mol
LogP5.88
Rot. Bonds3

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

1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-sulfanylidene-3H-benzimidazol-1-yl)ethanone (PubChem CID 3509434) has the molecular formula C23H28N2O2S and a molecular weight of 396.56 g/mol. Its IUPAC name is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-sulfanylidene-3H-benzimidazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-sulfanylidene-3H-benzimidazol-1-yl)ethanone
PubChem CID3509434
Molecular FormulaC23H28N2O2S
Molecular Weight396.56 g/mol
Exact Mass396.19
IUPAC Name1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-sulfanylidene-3H-benzimidazol-1-yl)ethanone
SMILESCC(C)(C)c1cc(C(=O)Cn2c(=S)[nH]c3ccccc32)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)13-25-18-10-8-7-9-17(18)24-21(25)28/h7-12,27H,13H2,1-6H3,(H,24,28)
InChIKeyPURAXHGCYQTVKJ-UHFFFAOYSA-N
XLogP5.88
TPSA58.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.56
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-sulfanylidene-3H-benzimidazol-1-yl)ethanone?
The IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-sulfanylidene-3H-benzimidazol-1-yl)ethanone (CID 3509434) is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-sulfanylidene-3H-benzimidazol-1-yl)ethanone.
What is the SMILES notation for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-sulfanylidene-3H-benzimidazol-1-yl)ethanone?
The canonical SMILES for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-sulfanylidene-3H-benzimidazol-1-yl)ethanone is CC(C)(C)c1cc(C(=O)Cn2c(=S)[nH]c3ccccc32)cc(C(C)(C)C)c1O.
What is the InChIKey of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-sulfanylidene-3H-benzimidazol-1-yl)ethanone?
The InChIKey is PURAXHGCYQTVKJ-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)13-25-18-10-8-7-9-17(18)24-21(25)28/h7-12,27H,13H2,1-6H3,(H,24,28).
What are the key properties of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-sulfanylidene-3H-benzimidazol-1-yl)ethanone?
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-sulfanylidene-3H-benzimidazol-1-yl)ethanone has a molecular weight of 396.56 g/mol, XLogP of 5.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-sulfanylidene-3H-benzimidazol-1-yl)ethanone is sourced from PubChem (CID 3509434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).