4-[4-[[4-(3-methylpentan-3-yloxy)phenyl]methyl]phenoxy]benzenethiol

C25H28O2S — CID 70802036

IUPAC4-[4-[[4-(3-methylpentan-3-yloxy)phenyl]methyl]phenoxy]benzenethiol
SMILESCCC(C)(CC)Oc1ccc(Cc2ccc(Oc3ccc(S)cc3)cc2)cc1
InChIInChI=1S/C25H28O2S/c1-4-25(3,5-2)27-23-12-8-20(9-13-23)18-19-6-10-21(11-7-19)26-22-14-16-24(28)17-15-22/h6-17,28H,4-5,18H2,1-3H3
InChIKeyXHVCJNQMEUTRMA-UHFFFAOYSA-N
MW392.56 g/mol
LogP7.32
Rot. Bonds8

About 4-[4-[[4-(3-methylpentan-3-yloxy)phenyl]methyl]phenoxy]benzenethiol

4-[4-[[4-(3-methylpentan-3-yloxy)phenyl]methyl]phenoxy]benzenethiol (PubChem CID 70802036) has the molecular formula C25H28O2S and a molecular weight of 392.56 g/mol. Its IUPAC name is 4-[4-[[4-(3-methylpentan-3-yloxy)phenyl]methyl]phenoxy]benzenethiol.

Molecular Properties

Compound Name4-[4-[[4-(3-methylpentan-3-yloxy)phenyl]methyl]phenoxy]benzenethiol
PubChem CID70802036
Molecular FormulaC25H28O2S
Molecular Weight392.56 g/mol
Exact Mass392.18
IUPAC Name4-[4-[[4-(3-methylpentan-3-yloxy)phenyl]methyl]phenoxy]benzenethiol
SMILESCCC(C)(CC)Oc1ccc(Cc2ccc(Oc3ccc(S)cc3)cc2)cc1
InChIInChI=1S/C25H28O2S/c1-4-25(3,5-2)27-23-12-8-20(9-13-23)18-19-6-10-21(11-7-19)26-22-14-16-24(28)17-15-22/h6-17,28H,4-5,18H2,1-3H3
InChIKeyXHVCJNQMEUTRMA-UHFFFAOYSA-N
XLogP7.32
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.56
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-[4-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenoxy]benzenethiol
CID 71047983
2-methyl-2-(4-phenoxyphenoxy)butan-1-amine
CID 62354841
1-methyl-4-[4-[[4-[4-[[4-[4-[[4-(4-methylphenoxy)phenyl]methyl]phenoxy]phenyl]methyl]phenoxy]phenyl]methyl]phenoxy]benzene
CID 130432775
ethane;1-phenoxy-4-[(4-phenoxyphenyl)methyl]benzene
CID 143793194
[4-[4-[4-[4-(3-methylpentan-3-yloxy)phenyl]phenoxy]benzoyl]phenyl]-[4-(3-methylpentan-3-yl)phenyl]methanone
CID 134502787
[4-[4-(3-methylpentan-3-yloxy)phenoxy]phenyl] 2-ethylpentanoate
CID 89264578
1-methyl-4-[4-(2-methylbutan-2-yloxy)phenoxy]benzene
CID 145340247
4-[3,5-bis(4-sulfanylphenoxy)phenoxy]benzenethiol
CID 153347522
1-(3-methylpentan-3-yloxy)-4-[2-(4-propan-2-yloxyphenyl)propan-2-yl]benzene
CID 70794455
2-(4-fluorophenoxy)-N,2-dimethylbutan-1-amine
CID 62353436
1-[(2-methylpropan-2-yl)oxy]-4-propylbenzene
CID 19097569
4-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]benzenethiol
CID 142069246

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(3-methylpentan-3-yloxy)phenyl]methyl]phenoxy]benzenethiol?
The IUPAC name of 4-[4-[[4-(3-methylpentan-3-yloxy)phenyl]methyl]phenoxy]benzenethiol (CID 70802036) is 4-[4-[[4-(3-methylpentan-3-yloxy)phenyl]methyl]phenoxy]benzenethiol.
What is the SMILES notation for 4-[4-[[4-(3-methylpentan-3-yloxy)phenyl]methyl]phenoxy]benzenethiol?
The canonical SMILES for 4-[4-[[4-(3-methylpentan-3-yloxy)phenyl]methyl]phenoxy]benzenethiol is CCC(C)(CC)Oc1ccc(Cc2ccc(Oc3ccc(S)cc3)cc2)cc1.
What is the InChIKey of 4-[4-[[4-(3-methylpentan-3-yloxy)phenyl]methyl]phenoxy]benzenethiol?
The InChIKey is XHVCJNQMEUTRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O2S/c1-4-25(3,5-2)27-23-12-8-20(9-13-23)18-19-6-10-21(11-7-19)26-22-14-16-24(28)17-15-22/h6-17,28H,4-5,18H2,1-3H3.
What are the key properties of 4-[4-[[4-(3-methylpentan-3-yloxy)phenyl]methyl]phenoxy]benzenethiol?
4-[4-[[4-(3-methylpentan-3-yloxy)phenyl]methyl]phenoxy]benzenethiol has a molecular weight of 392.56 g/mol, XLogP of 7.32, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-(3-methylpentan-3-yloxy)phenyl]methyl]phenoxy]benzenethiol is sourced from PubChem (CID 70802036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).