2-tert-butyl-5-methylsulfanylbenzene-1,4-diol

C11H16O2S — CID 71342649

IUPAC2-tert-butyl-5-methylsulfanylbenzene-1,4-diol
SMILESCSc1cc(O)c(C(C)(C)C)cc1O
InChIInChI=1S/C11H16O2S/c1-11(2,3)7-5-9(13)10(14-4)6-8(7)12/h5-6,12-13H,1-4H3
InChIKeySFQFGFCMZLNHNR-UHFFFAOYSA-N
MW212.31 g/mol
LogP3.12
Rot. Bonds1

About 2-tert-butyl-5-methylsulfanylbenzene-1,4-diol

2-tert-butyl-5-methylsulfanylbenzene-1,4-diol (PubChem CID 71342649) has the molecular formula C11H16O2S and a molecular weight of 212.31 g/mol. Its IUPAC name is 2-tert-butyl-5-methylsulfanylbenzene-1,4-diol.

Molecular Properties

Compound Name2-tert-butyl-5-methylsulfanylbenzene-1,4-diol
PubChem CID71342649
Molecular FormulaC11H16O2S
Molecular Weight212.31 g/mol
Exact Mass212.09
IUPAC Name2-tert-butyl-5-methylsulfanylbenzene-1,4-diol
SMILESCSc1cc(O)c(C(C)(C)C)cc1O
InChIInChI=1S/C11H16O2S/c1-11(2,3)7-5-9(13)10(14-4)6-8(7)12/h5-6,12-13H,1-4H3
InChIKeySFQFGFCMZLNHNR-UHFFFAOYSA-N
XLogP3.12
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.31
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butyl-5-ethylbenzene-1,4-diol
CID 13097614
3,7-bis(methylsulfanyl)naphthalene-2,6-diol
CID 125484767
2-tert-butyl-4-[(5-tert-butyl-4-hydroxy-2-methylphenyl)disulfanyl]-5-methylphenol
CID 15919604
2,4-ditert-butyl-5-methylphenol
CID 10346
4-tert-butyl-6-(hydroxymethyl)benzene-1,3-diol
CID 23345326
2-tert-butyl-5-(2-hydroxypropan-2-yl)-4-methylphenol
CID 117318718
2-tert-butyl-5-(2-ethyl-3,3-dimethylbutyl)benzene-1,4-diol
CID 141276702
5-(2-aminopropan-2-yl)-2-methyl-4-methylsulfanylphenol
CID 117302161
4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-2,5-dimethylphenol
CID 59518347
2,4-ditert-butyl-5-methylphenol;titanium
CID 174406764
5-amino-2,4-bis(methylsulfanyl)phenol
CID 18997686
5-(2-hydroxypropan-2-yl)-2-methylsulfanylphenol
CID 117288024

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-methylsulfanylbenzene-1,4-diol?
The IUPAC name of 2-tert-butyl-5-methylsulfanylbenzene-1,4-diol (CID 71342649) is 2-tert-butyl-5-methylsulfanylbenzene-1,4-diol.
What is the SMILES notation for 2-tert-butyl-5-methylsulfanylbenzene-1,4-diol?
The canonical SMILES for 2-tert-butyl-5-methylsulfanylbenzene-1,4-diol is CSc1cc(O)c(C(C)(C)C)cc1O.
What is the InChIKey of 2-tert-butyl-5-methylsulfanylbenzene-1,4-diol?
The InChIKey is SFQFGFCMZLNHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2S/c1-11(2,3)7-5-9(13)10(14-4)6-8(7)12/h5-6,12-13H,1-4H3.
What are the key properties of 2-tert-butyl-5-methylsulfanylbenzene-1,4-diol?
2-tert-butyl-5-methylsulfanylbenzene-1,4-diol has a molecular weight of 212.31 g/mol, XLogP of 3.12, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-methylsulfanylbenzene-1,4-diol is sourced from PubChem (CID 71342649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).