1,3,5-tritert-butyl-2-[(2,4,6-tritert-butylphenyl)disulfanyl]benzene

C36H58S2 — CID 12866217

IUPAC1,3,5-tritert-butyl-2-[(2,4,6-tritert-butylphenyl)disulfanyl]benzene
SMILESCC(C)(C)c1cc(C(C)(C)C)c(SSc2c(C(C)(C)C)cc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C36H58S2/c1-31(2,3)23-19-25(33(7,8)9)29(26(20-23)34(10,11)12)37-38-30-27(35(13,14)15)21-24(32(4,5)6)22-28(30)36(16,17)18/h19-22H,1-18H3
InChIKeyOGNGJDJRAMLSRS-UHFFFAOYSA-N
MW554.99 g/mol
LogP12.27
Rot. Bonds3

About 1,3,5-tritert-butyl-2-[(2,4,6-tritert-butylphenyl)disulfanyl]benzene

1,3,5-tritert-butyl-2-[(2,4,6-tritert-butylphenyl)disulfanyl]benzene (PubChem CID 12866217) has the molecular formula C36H58S2 and a molecular weight of 554.99 g/mol. Its IUPAC name is 1,3,5-tritert-butyl-2-[(2,4,6-tritert-butylphenyl)disulfanyl]benzene.

Molecular Properties

Compound Name1,3,5-tritert-butyl-2-[(2,4,6-tritert-butylphenyl)disulfanyl]benzene
PubChem CID12866217
Molecular FormulaC36H58S2
Molecular Weight554.99 g/mol
Exact Mass554.40
IUPAC Name1,3,5-tritert-butyl-2-[(2,4,6-tritert-butylphenyl)disulfanyl]benzene
SMILESCC(C)(C)c1cc(C(C)(C)C)c(SSc2c(C(C)(C)C)cc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C36H58S2/c1-31(2,3)23-19-25(33(7,8)9)29(26(20-23)34(10,11)12)37-38-30-27(35(13,14)15)21-24(32(4,5)6)22-28(30)36(16,17)18/h19-22H,1-18H3
InChIKeyOGNGJDJRAMLSRS-UHFFFAOYSA-N
XLogP12.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.99
LogP ≤ 512.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-tert-Butyl-o-thiocresol
CID 84988
Bis(2,6-xylyl) disulfide
CID 76186
Bis(4-tert-butylphenyl) disulfide
CID 292755
Dimesityl disulfide
CID 345613
Bis(2,4,6-triisopropylphenyl) disulfide
CID 10917683
4-tert-Butyl-2,6-dimethylphenylsulfur trifluoride
CID 44184700
Disulfide, bis(dodecylphenyl)
CID 120114
Zinc 4-tert-butylthiophenate
CID 18916239
Bis(2,4-xylyl) disulfide
CID 83618
2,4-Di-tert-butylthiophenol
CID 519681
2,4,6-Tri-t-butylbenzenethiol
CID 621824
Benzenethiol, 4,4'-(1-methylethylidene)bis-
CID 10956310

Frequently Asked Questions

What is the IUPAC name of 1,3,5-tritert-butyl-2-[(2,4,6-tritert-butylphenyl)disulfanyl]benzene?
The IUPAC name of 1,3,5-tritert-butyl-2-[(2,4,6-tritert-butylphenyl)disulfanyl]benzene (CID 12866217) is 1,3,5-tritert-butyl-2-[(2,4,6-tritert-butylphenyl)disulfanyl]benzene.
What is the SMILES notation for 1,3,5-tritert-butyl-2-[(2,4,6-tritert-butylphenyl)disulfanyl]benzene?
The canonical SMILES for 1,3,5-tritert-butyl-2-[(2,4,6-tritert-butylphenyl)disulfanyl]benzene is CC(C)(C)c1cc(C(C)(C)C)c(SSc2c(C(C)(C)C)cc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1.
What is the InChIKey of 1,3,5-tritert-butyl-2-[(2,4,6-tritert-butylphenyl)disulfanyl]benzene?
The InChIKey is OGNGJDJRAMLSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H58S2/c1-31(2,3)23-19-25(33(7,8)9)29(26(20-23)34(10,11)12)37-38-30-27(35(13,14)15)21-24(32(4,5)6)22-28(30)36(16,17)18/h19-22H,1-18H3.
What are the key properties of 1,3,5-tritert-butyl-2-[(2,4,6-tritert-butylphenyl)disulfanyl]benzene?
1,3,5-tritert-butyl-2-[(2,4,6-tritert-butylphenyl)disulfanyl]benzene has a molecular weight of 554.99 g/mol, XLogP of 12.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tritert-butyl-2-[(2,4,6-tritert-butylphenyl)disulfanyl]benzene is sourced from PubChem (CID 12866217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).