2-(2-methyl-5-methylsulfanylpentan-2-yl)benzene-1,4-diol

C13H20O2S — CID 59639111

IUPAC2-(2-methyl-5-methylsulfanylpentan-2-yl)benzene-1,4-diol
SMILESCSCCCC(C)(C)c1cc(O)ccc1O
InChIInChI=1S/C13H20O2S/c1-13(2,7-4-8-16-3)11-9-10(14)5-6-12(11)15/h5-6,9,14-15H,4,7-8H2,1-3H3
InChIKeyYWXILUCDNYFXLB-UHFFFAOYSA-N
MW240.37 g/mol
LogP3.52
Rot. Bonds5

About 2-(2-methyl-5-methylsulfanylpentan-2-yl)benzene-1,4-diol

2-(2-methyl-5-methylsulfanylpentan-2-yl)benzene-1,4-diol (PubChem CID 59639111) has the molecular formula C13H20O2S and a molecular weight of 240.37 g/mol. Its IUPAC name is 2-(2-methyl-5-methylsulfanylpentan-2-yl)benzene-1,4-diol.

Molecular Properties

Compound Name2-(2-methyl-5-methylsulfanylpentan-2-yl)benzene-1,4-diol
PubChem CID59639111
Molecular FormulaC13H20O2S
Molecular Weight240.37 g/mol
Exact Mass240.12
IUPAC Name2-(2-methyl-5-methylsulfanylpentan-2-yl)benzene-1,4-diol
SMILESCSCCCC(C)(C)c1cc(O)ccc1O
InChIInChI=1S/C13H20O2S/c1-13(2,7-4-8-16-3)11-9-10(14)5-6-12(11)15/h5-6,9,14-15H,4,7-8H2,1-3H3
InChIKeyYWXILUCDNYFXLB-UHFFFAOYSA-N
XLogP3.52
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-methylsulfanylpentan-2-yl)benzene-1,4-diol?
The IUPAC name of 2-(2-methyl-5-methylsulfanylpentan-2-yl)benzene-1,4-diol (CID 59639111) is 2-(2-methyl-5-methylsulfanylpentan-2-yl)benzene-1,4-diol.
What is the SMILES notation for 2-(2-methyl-5-methylsulfanylpentan-2-yl)benzene-1,4-diol?
The canonical SMILES for 2-(2-methyl-5-methylsulfanylpentan-2-yl)benzene-1,4-diol is CSCCCC(C)(C)c1cc(O)ccc1O.
What is the InChIKey of 2-(2-methyl-5-methylsulfanylpentan-2-yl)benzene-1,4-diol?
The InChIKey is YWXILUCDNYFXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2S/c1-13(2,7-4-8-16-3)11-9-10(14)5-6-12(11)15/h5-6,9,14-15H,4,7-8H2,1-3H3.
What are the key properties of 2-(2-methyl-5-methylsulfanylpentan-2-yl)benzene-1,4-diol?
2-(2-methyl-5-methylsulfanylpentan-2-yl)benzene-1,4-diol has a molecular weight of 240.37 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-methylsulfanylpentan-2-yl)benzene-1,4-diol is sourced from PubChem (CID 59639111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).