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

C24H30N2O2S — CID 11200714

IUPAC2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
SMILESCC(C)(C)c1cc(C(=O)CSCc2nc3ccccc3[nH]2)cc(C(C)(C)C)c1O
InChIInChI=1S/C24H30N2O2S/c1-23(2,3)16-11-15(12-17(22(16)28)24(4,5)6)20(27)13-29-14-21-25-18-9-7-8-10-19(18)26-21/h7-12,28H,13-14H2,1-6H3,(H,25,26)
InChIKeyZEAPACZJCXEIND-UHFFFAOYSA-N
MW410.58 g/mol
LogP5.98
Rot. Bonds5

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

2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone (PubChem CID 11200714) has the molecular formula C24H30N2O2S and a molecular weight of 410.58 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
PubChem CID11200714
Molecular FormulaC24H30N2O2S
Molecular Weight410.58 g/mol
Exact Mass410.20
IUPAC Name2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
SMILESCC(C)(C)c1cc(C(=O)CSCc2nc3ccccc3[nH]2)cc(C(C)(C)C)c1O
InChIInChI=1S/C24H30N2O2S/c1-23(2,3)16-11-15(12-17(22(16)28)24(4,5)6)20(27)13-29-14-21-25-18-9-7-8-10-19(18)26-21/h7-12,28H,13-14H2,1-6H3,(H,25,26)
InChIKeyZEAPACZJCXEIND-UHFFFAOYSA-N
XLogP5.98
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.58
LogP ≤ 55.98
H-Bond Donors ≤ 52
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
2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-(4-fluoro-3-methylphenyl)ethanone
CID 11381456
ethyl 2-(1H-benzimidazol-2-ylmethylsulfanyl)acetate
CID 47117793
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-ethylsulfanylethanone
CID 21480176
3-(1H-benzimidazol-2-yl)-5-tert-butyl-4-hydroxybenzoic acid
CID 141482753
2-[2-[2-(1H-benzimidazol-2-ylmethylsulfanyl)ethylsulfanyl]ethylsulfanylmethyl]-1H-benzimidazole
CID 13163511
2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-benzylacetamide
CID 847863
2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(2-methoxyphenyl)acetamide
CID 583439
4-[2-(1H-benzimidazol-2-ylsulfanyl)-1-hydroxyethyl]-2,6-ditert-butylphenol
CID 2859327
2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(4-bromophenyl)acetamide
CID 8713802
2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(4-chlorophenyl)acetamide
CID 8762462
1-(2-ethyl-3H-benzimidazol-5-yl)-2-ethylsulfanylethanone
CID 82052672

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone?
The IUPAC name of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone (CID 11200714) is 2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone?
The canonical SMILES for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone is CC(C)(C)c1cc(C(=O)CSCc2nc3ccccc3[nH]2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone?
The InChIKey is ZEAPACZJCXEIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O2S/c1-23(2,3)16-11-15(12-17(22(16)28)24(4,5)6)20(27)13-29-14-21-25-18-9-7-8-10-19(18)26-21/h7-12,28H,13-14H2,1-6H3,(H,25,26).
What are the key properties of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone?
2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone has a molecular weight of 410.58 g/mol, XLogP of 5.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone is sourced from PubChem (CID 11200714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).