2-(5-ethylsulfanyl-2-methylpentan-2-yl)-5-(2-methyl-5-phenylpentan-2-yl)benzene-1,4-diol

C26H38O2S — CID 59639072

IUPAC2-(5-ethylsulfanyl-2-methylpentan-2-yl)-5-(2-methyl-5-phenylpentan-2-yl)benzene-1,4-diol
SMILESCCSCCCC(C)(C)c1cc(O)c(C(C)(C)CCCc2ccccc2)cc1O
InChIInChI=1S/C26H38O2S/c1-6-29-17-11-16-26(4,5)22-19-23(27)21(18-24(22)28)25(2,3)15-10-14-20-12-8-7-9-13-20/h7-9,12-13,18-19,27-28H,6,10-11,14-17H2,1-5H3
InChIKeyPVLMKUICZUFOPN-UHFFFAOYSA-N
MW414.66 g/mol
LogP7.21
Rot. Bonds11

About 2-(5-ethylsulfanyl-2-methylpentan-2-yl)-5-(2-methyl-5-phenylpentan-2-yl)benzene-1,4-diol

2-(5-ethylsulfanyl-2-methylpentan-2-yl)-5-(2-methyl-5-phenylpentan-2-yl)benzene-1,4-diol (PubChem CID 59639072) has the molecular formula C26H38O2S and a molecular weight of 414.66 g/mol. Its IUPAC name is 2-(5-ethylsulfanyl-2-methylpentan-2-yl)-5-(2-methyl-5-phenylpentan-2-yl)benzene-1,4-diol.

Molecular Properties

Compound Name2-(5-ethylsulfanyl-2-methylpentan-2-yl)-5-(2-methyl-5-phenylpentan-2-yl)benzene-1,4-diol
PubChem CID59639072
Molecular FormulaC26H38O2S
Molecular Weight414.66 g/mol
Exact Mass414.26
IUPAC Name2-(5-ethylsulfanyl-2-methylpentan-2-yl)-5-(2-methyl-5-phenylpentan-2-yl)benzene-1,4-diol
SMILESCCSCCCC(C)(C)c1cc(O)c(C(C)(C)CCCc2ccccc2)cc1O
InChIInChI=1S/C26H38O2S/c1-6-29-17-11-16-26(4,5)22-19-23(27)21(18-24(22)28)25(2,3)15-10-14-20-12-8-7-9-13-20/h7-9,12-13,18-19,27-28H,6,10-11,14-17H2,1-5H3
InChIKeyPVLMKUICZUFOPN-UHFFFAOYSA-N
XLogP7.21
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.66
LogP ≤ 57.21
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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Related Compounds

5-ethylsulfanylpentylbenzene
CID 90738401
2-(4,4-dimethylpentylsulfanyl)ethylbenzene
CID 66794425
2,6-ditert-butyl-4-(3-ethylsulfanylpropyl)phenol
CID 12006674
(2R)-2-ethyl-2-hydroxy-5-phenylpentanoic acid
CID 70212067
4-methyl-1-phenylheptan-4-ol
CID 67874665
(2-methyl-6-phenylhexan-2-yl)benzene
CID 57113008
2-(2-methyl-5-methylsulfanylpentan-2-yl)benzene-1,4-diol
CID 59639111
27,27-dimethyloctacosylbenzene
CID 140589361
2-methyl-1-(4-phenylbutylsulfanyl)propan-2-amine
CID 114333818
2-(2-methylbutan-2-yl)-5-phenylbenzene-1,4-diol
CID 21459645
carbonic acid;2-(2-methylhexan-2-yl)phenol
CID 88685515
5-phenyl-1-propylsulfanylpentan-2-ol
CID 65130251

Frequently Asked Questions

What is the IUPAC name of 2-(5-ethylsulfanyl-2-methylpentan-2-yl)-5-(2-methyl-5-phenylpentan-2-yl)benzene-1,4-diol?
The IUPAC name of 2-(5-ethylsulfanyl-2-methylpentan-2-yl)-5-(2-methyl-5-phenylpentan-2-yl)benzene-1,4-diol (CID 59639072) is 2-(5-ethylsulfanyl-2-methylpentan-2-yl)-5-(2-methyl-5-phenylpentan-2-yl)benzene-1,4-diol.
What is the SMILES notation for 2-(5-ethylsulfanyl-2-methylpentan-2-yl)-5-(2-methyl-5-phenylpentan-2-yl)benzene-1,4-diol?
The canonical SMILES for 2-(5-ethylsulfanyl-2-methylpentan-2-yl)-5-(2-methyl-5-phenylpentan-2-yl)benzene-1,4-diol is CCSCCCC(C)(C)c1cc(O)c(C(C)(C)CCCc2ccccc2)cc1O.
What is the InChIKey of 2-(5-ethylsulfanyl-2-methylpentan-2-yl)-5-(2-methyl-5-phenylpentan-2-yl)benzene-1,4-diol?
The InChIKey is PVLMKUICZUFOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O2S/c1-6-29-17-11-16-26(4,5)22-19-23(27)21(18-24(22)28)25(2,3)15-10-14-20-12-8-7-9-13-20/h7-9,12-13,18-19,27-28H,6,10-11,14-17H2,1-5H3.
What are the key properties of 2-(5-ethylsulfanyl-2-methylpentan-2-yl)-5-(2-methyl-5-phenylpentan-2-yl)benzene-1,4-diol?
2-(5-ethylsulfanyl-2-methylpentan-2-yl)-5-(2-methyl-5-phenylpentan-2-yl)benzene-1,4-diol has a molecular weight of 414.66 g/mol, XLogP of 7.21, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethylsulfanyl-2-methylpentan-2-yl)-5-(2-methyl-5-phenylpentan-2-yl)benzene-1,4-diol is sourced from PubChem (CID 59639072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).