4-[(4-hydroxy-3,5-dimethylphenyl)disulfanyl]-2,6-dimethylphenol

C16H18O2S2 — CID 23361225

IUPAC4-[(4-hydroxy-3,5-dimethylphenyl)disulfanyl]-2,6-dimethylphenol
SMILESCc1cc(SSc2cc(C)c(O)c(C)c2)cc(C)c1O
InChIInChI=1S/C16H18O2S2/c1-9-5-13(6-10(2)15(9)17)19-20-14-7-11(3)16(18)12(4)8-14/h5-8,17-18H,1-4H3
InChIKeyIPMAYNUPBOOWDK-UHFFFAOYSA-N
MW306.45 g/mol
LogP5.13
Rot. Bonds3

About 4-[(4-hydroxy-3,5-dimethylphenyl)disulfanyl]-2,6-dimethylphenol

4-[(4-hydroxy-3,5-dimethylphenyl)disulfanyl]-2,6-dimethylphenol (PubChem CID 23361225) has the molecular formula C16H18O2S2 and a molecular weight of 306.45 g/mol. Its IUPAC name is 4-[(4-hydroxy-3,5-dimethylphenyl)disulfanyl]-2,6-dimethylphenol.

Molecular Properties

Compound Name4-[(4-hydroxy-3,5-dimethylphenyl)disulfanyl]-2,6-dimethylphenol
PubChem CID23361225
Molecular FormulaC16H18O2S2
Molecular Weight306.45 g/mol
Exact Mass306.07
IUPAC Name4-[(4-hydroxy-3,5-dimethylphenyl)disulfanyl]-2,6-dimethylphenol
SMILESCc1cc(SSc2cc(C)c(O)c(C)c2)cc(C)c1O
InChIInChI=1S/C16H18O2S2/c1-9-5-13(6-10(2)15(9)17)19-20-14-7-11(3)16(18)12(4)8-14/h5-8,17-18H,1-4H3
InChIKeyIPMAYNUPBOOWDK-UHFFFAOYSA-N
XLogP5.13
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.45
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxy-3,5-dimethylphenyl)disulfanyl]-2,6-dimethylphenol?
The IUPAC name of 4-[(4-hydroxy-3,5-dimethylphenyl)disulfanyl]-2,6-dimethylphenol (CID 23361225) is 4-[(4-hydroxy-3,5-dimethylphenyl)disulfanyl]-2,6-dimethylphenol.
What is the SMILES notation for 4-[(4-hydroxy-3,5-dimethylphenyl)disulfanyl]-2,6-dimethylphenol?
The canonical SMILES for 4-[(4-hydroxy-3,5-dimethylphenyl)disulfanyl]-2,6-dimethylphenol is Cc1cc(SSc2cc(C)c(O)c(C)c2)cc(C)c1O.
What is the InChIKey of 4-[(4-hydroxy-3,5-dimethylphenyl)disulfanyl]-2,6-dimethylphenol?
The InChIKey is IPMAYNUPBOOWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O2S2/c1-9-5-13(6-10(2)15(9)17)19-20-14-7-11(3)16(18)12(4)8-14/h5-8,17-18H,1-4H3.
What are the key properties of 4-[(4-hydroxy-3,5-dimethylphenyl)disulfanyl]-2,6-dimethylphenol?
4-[(4-hydroxy-3,5-dimethylphenyl)disulfanyl]-2,6-dimethylphenol has a molecular weight of 306.45 g/mol, XLogP of 5.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxy-3,5-dimethylphenyl)disulfanyl]-2,6-dimethylphenol is sourced from PubChem (CID 23361225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).