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

C16H18O2S2 — CID 22600807

IUPAC2-[(2-hydroxy-3,5-dimethylphenyl)disulfanyl]-4,6-dimethylphenol
SMILESCc1cc(C)c(O)c(SSc2cc(C)cc(C)c2O)c1
InChIInChI=1S/C16H18O2S2/c1-9-5-11(3)15(17)13(7-9)19-20-14-8-10(2)6-12(4)16(14)18/h5-8,17-18H,1-4H3
InChIKeyNPTUBOITVPJGEO-UHFFFAOYSA-N
MW306.45 g/mol
LogP5.13
Rot. Bonds3

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

2-[(2-hydroxy-3,5-dimethylphenyl)disulfanyl]-4,6-dimethylphenol (PubChem CID 22600807) has the molecular formula C16H18O2S2 and a molecular weight of 306.45 g/mol. Its IUPAC name is 2-[(2-hydroxy-3,5-dimethylphenyl)disulfanyl]-4,6-dimethylphenol.

Molecular Properties

Compound Name2-[(2-hydroxy-3,5-dimethylphenyl)disulfanyl]-4,6-dimethylphenol
PubChem CID22600807
Molecular FormulaC16H18O2S2
Molecular Weight306.45 g/mol
Exact Mass306.07
IUPAC Name2-[(2-hydroxy-3,5-dimethylphenyl)disulfanyl]-4,6-dimethylphenol
SMILESCc1cc(C)c(O)c(SSc2cc(C)cc(C)c2O)c1
InChIInChI=1S/C16H18O2S2/c1-9-5-11(3)15(17)13(7-9)19-20-14-8-10(2)6-12(4)16(14)18/h5-8,17-18H,1-4H3
InChIKeyNPTUBOITVPJGEO-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 2-[(2-hydroxy-3,5-dimethylphenyl)disulfanyl]-4,6-dimethylphenol?
The IUPAC name of 2-[(2-hydroxy-3,5-dimethylphenyl)disulfanyl]-4,6-dimethylphenol (CID 22600807) is 2-[(2-hydroxy-3,5-dimethylphenyl)disulfanyl]-4,6-dimethylphenol.
What is the SMILES notation for 2-[(2-hydroxy-3,5-dimethylphenyl)disulfanyl]-4,6-dimethylphenol?
The canonical SMILES for 2-[(2-hydroxy-3,5-dimethylphenyl)disulfanyl]-4,6-dimethylphenol is Cc1cc(C)c(O)c(SSc2cc(C)cc(C)c2O)c1.
What is the InChIKey of 2-[(2-hydroxy-3,5-dimethylphenyl)disulfanyl]-4,6-dimethylphenol?
The InChIKey is NPTUBOITVPJGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O2S2/c1-9-5-11(3)15(17)13(7-9)19-20-14-8-10(2)6-12(4)16(14)18/h5-8,17-18H,1-4H3.
What are the key properties of 2-[(2-hydroxy-3,5-dimethylphenyl)disulfanyl]-4,6-dimethylphenol?
2-[(2-hydroxy-3,5-dimethylphenyl)disulfanyl]-4,6-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 2-[(2-hydroxy-3,5-dimethylphenyl)disulfanyl]-4,6-dimethylphenol is sourced from PubChem (CID 22600807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).