4-tert-butyl-2-methyl-6-(methyldisulfanyl)phenol

C12H18OS2 — CID 118282738

IUPAC4-tert-butyl-2-methyl-6-(methyldisulfanyl)phenol
SMILESCSSc1cc(C(C)(C)C)cc(C)c1O
InChIInChI=1S/C12H18OS2/c1-8-6-9(12(2,3)4)7-10(11(8)13)15-14-5/h6-7,13H,1-5H3
InChIKeyQCCFQTLNNUNVMX-UHFFFAOYSA-N
MW242.41 g/mol
LogP4.37
Rot. Bonds2

About 4-tert-butyl-2-methyl-6-(methyldisulfanyl)phenol

4-tert-butyl-2-methyl-6-(methyldisulfanyl)phenol (PubChem CID 118282738) has the molecular formula C12H18OS2 and a molecular weight of 242.41 g/mol. Its IUPAC name is 4-tert-butyl-2-methyl-6-(methyldisulfanyl)phenol.

Molecular Properties

Compound Name4-tert-butyl-2-methyl-6-(methyldisulfanyl)phenol
PubChem CID118282738
Molecular FormulaC12H18OS2
Molecular Weight242.41 g/mol
Exact Mass242.08
IUPAC Name4-tert-butyl-2-methyl-6-(methyldisulfanyl)phenol
SMILESCSSc1cc(C(C)(C)C)cc(C)c1O
InChIInChI=1S/C12H18OS2/c1-8-6-9(12(2,3)4)7-10(11(8)13)15-14-5/h6-7,13H,1-5H3
InChIKeyQCCFQTLNNUNVMX-UHFFFAOYSA-N
XLogP4.37
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.41
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-tert-butyl-2-methyl-6-(methyldisulfanyl)phenol?
The IUPAC name of 4-tert-butyl-2-methyl-6-(methyldisulfanyl)phenol (CID 118282738) is 4-tert-butyl-2-methyl-6-(methyldisulfanyl)phenol.
What is the SMILES notation for 4-tert-butyl-2-methyl-6-(methyldisulfanyl)phenol?
The canonical SMILES for 4-tert-butyl-2-methyl-6-(methyldisulfanyl)phenol is CSSc1cc(C(C)(C)C)cc(C)c1O.
What is the InChIKey of 4-tert-butyl-2-methyl-6-(methyldisulfanyl)phenol?
The InChIKey is QCCFQTLNNUNVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18OS2/c1-8-6-9(12(2,3)4)7-10(11(8)13)15-14-5/h6-7,13H,1-5H3.
What are the key properties of 4-tert-butyl-2-methyl-6-(methyldisulfanyl)phenol?
4-tert-butyl-2-methyl-6-(methyldisulfanyl)phenol has a molecular weight of 242.41 g/mol, XLogP of 4.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-methyl-6-(methyldisulfanyl)phenol is sourced from PubChem (CID 118282738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).