2-butan-2-yl-4-[(3-butan-2-yl-4-hydroxy-5-methylphenyl)trisulfanyl]-6-methylphenol

C22H30O2S3 — CID 21499258

IUPAC2-butan-2-yl-4-[(3-butan-2-yl-4-hydroxy-5-methylphenyl)trisulfanyl]-6-methylphenol
SMILESCCC(C)c1cc(SSSc2cc(C)c(O)c(C(C)CC)c2)cc(C)c1O
InChIInChI=1S/C22H30O2S3/c1-7-13(3)19-11-17(9-15(5)21(19)23)25-27-26-18-10-16(6)22(24)20(12-18)14(4)8-2/h9-14,23-24H,7-8H2,1-6H3
InChIKeyYKAVCECPIBDPDN-UHFFFAOYSA-N
MW422.68 g/mol
LogP8.19
Rot. Bonds8

About 2-butan-2-yl-4-[(3-butan-2-yl-4-hydroxy-5-methylphenyl)trisulfanyl]-6-methylphenol

2-butan-2-yl-4-[(3-butan-2-yl-4-hydroxy-5-methylphenyl)trisulfanyl]-6-methylphenol (PubChem CID 21499258) has the molecular formula C22H30O2S3 and a molecular weight of 422.68 g/mol. Its IUPAC name is 2-butan-2-yl-4-[(3-butan-2-yl-4-hydroxy-5-methylphenyl)trisulfanyl]-6-methylphenol.

Molecular Properties

Compound Name2-butan-2-yl-4-[(3-butan-2-yl-4-hydroxy-5-methylphenyl)trisulfanyl]-6-methylphenol
PubChem CID21499258
Molecular FormulaC22H30O2S3
Molecular Weight422.68 g/mol
Exact Mass422.14
IUPAC Name2-butan-2-yl-4-[(3-butan-2-yl-4-hydroxy-5-methylphenyl)trisulfanyl]-6-methylphenol
SMILESCCC(C)c1cc(SSSc2cc(C)c(O)c(C(C)CC)c2)cc(C)c1O
InChIInChI=1S/C22H30O2S3/c1-7-13(3)19-11-17(9-15(5)21(19)23)25-27-26-18-10-16(6)22(24)20(12-18)14(4)8-2/h9-14,23-24H,7-8H2,1-6H3
InChIKeyYKAVCECPIBDPDN-UHFFFAOYSA-N
XLogP8.19
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.68
LogP ≤ 58.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-4-[(3-butan-2-yl-4-hydroxy-5-methylphenyl)trisulfanyl]-6-methylphenol?
The IUPAC name of 2-butan-2-yl-4-[(3-butan-2-yl-4-hydroxy-5-methylphenyl)trisulfanyl]-6-methylphenol (CID 21499258) is 2-butan-2-yl-4-[(3-butan-2-yl-4-hydroxy-5-methylphenyl)trisulfanyl]-6-methylphenol.
What is the SMILES notation for 2-butan-2-yl-4-[(3-butan-2-yl-4-hydroxy-5-methylphenyl)trisulfanyl]-6-methylphenol?
The canonical SMILES for 2-butan-2-yl-4-[(3-butan-2-yl-4-hydroxy-5-methylphenyl)trisulfanyl]-6-methylphenol is CCC(C)c1cc(SSSc2cc(C)c(O)c(C(C)CC)c2)cc(C)c1O.
What is the InChIKey of 2-butan-2-yl-4-[(3-butan-2-yl-4-hydroxy-5-methylphenyl)trisulfanyl]-6-methylphenol?
The InChIKey is YKAVCECPIBDPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O2S3/c1-7-13(3)19-11-17(9-15(5)21(19)23)25-27-26-18-10-16(6)22(24)20(12-18)14(4)8-2/h9-14,23-24H,7-8H2,1-6H3.
What are the key properties of 2-butan-2-yl-4-[(3-butan-2-yl-4-hydroxy-5-methylphenyl)trisulfanyl]-6-methylphenol?
2-butan-2-yl-4-[(3-butan-2-yl-4-hydroxy-5-methylphenyl)trisulfanyl]-6-methylphenol has a molecular weight of 422.68 g/mol, XLogP of 8.19, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-4-[(3-butan-2-yl-4-hydroxy-5-methylphenyl)trisulfanyl]-6-methylphenol is sourced from PubChem (CID 21499258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).