2-butyl-6-[(3-butyl-2-hydroxy-5-methylphenyl)disulfanyl]-4-methylphenol

C22H30O2S2 — CID 139889373

IUPAC2-butyl-6-[(3-butyl-2-hydroxy-5-methylphenyl)disulfanyl]-4-methylphenol
SMILESCCCCc1cc(C)cc(SSc2cc(C)cc(CCCC)c2O)c1O
InChIInChI=1S/C22H30O2S2/c1-5-7-9-17-11-15(3)13-19(21(17)23)25-26-20-14-16(4)12-18(22(20)24)10-8-6-2/h11-14,23-24H,5-10H2,1-4H3
InChIKeyNLIJZZYAKWTNDE-UHFFFAOYSA-N
MW390.61 g/mol
LogP7.20
Rot. Bonds9

About 2-butyl-6-[(3-butyl-2-hydroxy-5-methylphenyl)disulfanyl]-4-methylphenol

2-butyl-6-[(3-butyl-2-hydroxy-5-methylphenyl)disulfanyl]-4-methylphenol (PubChem CID 139889373) has the molecular formula C22H30O2S2 and a molecular weight of 390.61 g/mol. Its IUPAC name is 2-butyl-6-[(3-butyl-2-hydroxy-5-methylphenyl)disulfanyl]-4-methylphenol.

Molecular Properties

Compound Name2-butyl-6-[(3-butyl-2-hydroxy-5-methylphenyl)disulfanyl]-4-methylphenol
PubChem CID139889373
Molecular FormulaC22H30O2S2
Molecular Weight390.61 g/mol
Exact Mass390.17
IUPAC Name2-butyl-6-[(3-butyl-2-hydroxy-5-methylphenyl)disulfanyl]-4-methylphenol
SMILESCCCCc1cc(C)cc(SSc2cc(C)cc(CCCC)c2O)c1O
InChIInChI=1S/C22H30O2S2/c1-5-7-9-17-11-15(3)13-19(21(17)23)25-26-20-14-16(4)12-18(22(20)24)10-8-6-2/h11-14,23-24H,5-10H2,1-4H3
InChIKeyNLIJZZYAKWTNDE-UHFFFAOYSA-N
XLogP7.20
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.61
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-6-[1-(3-butyl-2-hydroxy-5-methylphenyl)butyl]-4-methylphenol
CID 101311656
2-(2-hydroxy-5-methyl-3-pentylphenyl)-4-methyl-6-pentylphenol
CID 20661068
2-butyl-6-(dimethylamino)-4-methylphenol
CID 67848119
2-hexyl-6-[(3-hexyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenol
CID 3293989
2,3-dibutyl-5-methylphenol
CID 151375054
2-tert-butyl-4-methyl-6-pentylphenol
CID 58210348
2-butyl-4-(3-butyl-4-hydroxy-5-methylphenyl)sulfanyl-6-methylphenol
CID 22325369
2-[(2-hydroxy-3,5-dimethylphenyl)disulfanyl]-4,6-dimethylphenol
CID 22600807
2-butyl-4-methyl-6-(1-methylcyclohexyl)phenol
CID 170673548
2-ethyl-4-methyl-6-propylphenol
CID 66879780
2,4,6-tributylphenol;zirconium(2+);dichloride
CID 174692892
2-(2-hydroxy-3,5-dioctadecylphenyl)sulfanyl-4,6-dioctadecylphenol
CID 21499299

Frequently Asked Questions

What is the IUPAC name of 2-butyl-6-[(3-butyl-2-hydroxy-5-methylphenyl)disulfanyl]-4-methylphenol?
The IUPAC name of 2-butyl-6-[(3-butyl-2-hydroxy-5-methylphenyl)disulfanyl]-4-methylphenol (CID 139889373) is 2-butyl-6-[(3-butyl-2-hydroxy-5-methylphenyl)disulfanyl]-4-methylphenol.
What is the SMILES notation for 2-butyl-6-[(3-butyl-2-hydroxy-5-methylphenyl)disulfanyl]-4-methylphenol?
The canonical SMILES for 2-butyl-6-[(3-butyl-2-hydroxy-5-methylphenyl)disulfanyl]-4-methylphenol is CCCCc1cc(C)cc(SSc2cc(C)cc(CCCC)c2O)c1O.
What is the InChIKey of 2-butyl-6-[(3-butyl-2-hydroxy-5-methylphenyl)disulfanyl]-4-methylphenol?
The InChIKey is NLIJZZYAKWTNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O2S2/c1-5-7-9-17-11-15(3)13-19(21(17)23)25-26-20-14-16(4)12-18(22(20)24)10-8-6-2/h11-14,23-24H,5-10H2,1-4H3.
What are the key properties of 2-butyl-6-[(3-butyl-2-hydroxy-5-methylphenyl)disulfanyl]-4-methylphenol?
2-butyl-6-[(3-butyl-2-hydroxy-5-methylphenyl)disulfanyl]-4-methylphenol has a molecular weight of 390.61 g/mol, XLogP of 7.20, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6-[(3-butyl-2-hydroxy-5-methylphenyl)disulfanyl]-4-methylphenol is sourced from PubChem (CID 139889373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).