4-[4-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenoxy]benzenethiol

C27H32O2S — CID 71047983

IUPAC4-[4-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenoxy]benzenethiol
SMILESCCC(C)(CC)Oc1ccc(C(C)(C)c2ccc(Oc3ccc(S)cc3)cc2)cc1
InChIInChI=1S/C27H32O2S/c1-6-27(5,7-2)29-24-14-10-21(11-15-24)26(3,4)20-8-12-22(13-9-20)28-23-16-18-25(30)19-17-23/h8-19,30H,6-7H2,1-5H3
InChIKeyTWPWGPGLQFQWDI-UHFFFAOYSA-N
MW420.62 g/mol
LogP8.05
Rot. Bonds8

About 4-[4-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenoxy]benzenethiol

4-[4-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenoxy]benzenethiol (PubChem CID 71047983) has the molecular formula C27H32O2S and a molecular weight of 420.62 g/mol. Its IUPAC name is 4-[4-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenoxy]benzenethiol.

Molecular Properties

Compound Name4-[4-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenoxy]benzenethiol
PubChem CID71047983
Molecular FormulaC27H32O2S
Molecular Weight420.62 g/mol
Exact Mass420.21
IUPAC Name4-[4-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenoxy]benzenethiol
SMILESCCC(C)(CC)Oc1ccc(C(C)(C)c2ccc(Oc3ccc(S)cc3)cc2)cc1
InChIInChI=1S/C27H32O2S/c1-6-27(5,7-2)29-24-14-10-21(11-15-24)26(3,4)20-8-12-22(13-9-20)28-23-16-18-25(30)19-17-23/h8-19,30H,6-7H2,1-5H3
InChIKeyTWPWGPGLQFQWDI-UHFFFAOYSA-N
XLogP8.05
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.62
LogP ≤ 58.05
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-[[4-(3-methylpentan-3-yloxy)phenyl]methyl]phenoxy]benzenethiol
CID 70802036
4-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]benzenethiol
CID 142069246
1-(3-methylpentan-3-yloxy)-4-[2-(4-propan-2-yloxyphenyl)propan-2-yl]benzene
CID 70794455
1-(3-methylpentan-3-yl)-4-[4-[2-[4-[4-(3-methylpentan-3-yl)phenoxy]phenyl]propan-2-yl]phenoxy]benzene
CID 143591790
[4-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenyl] formate
CID 88909579
[4-[4-[4-[4-(3-methylpentan-3-yloxy)phenyl]phenoxy]benzoyl]phenyl]-[4-(3-methylpentan-3-yl)phenyl]methanone
CID 134502787
1-(1,1-dibromopropoxy)-4-[2-[4-(1,1-dibromopropoxy)phenyl]propan-2-yl]benzene
CID 67068398
1-methyl-4-[4-[2-[4-(3-methylpentan-3-yl)phenyl]propan-2-yl]phenoxy]benzene
CID 163745611
4-(3-methylpentan-3-yl)benzenethiol
CID 129033225
2-methyl-2-(4-phenoxyphenoxy)butan-1-amine
CID 62354841
3-methyl-7-[4-[4-[4-[4-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]phenyl]sulfonyltricyclo[3.3.1.03,9]nona-1(8),5(9),6-triene
CID 91031264
4-[4-(4-aminophenoxy)phenoxy]aniline;4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline
CID 69301255

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenoxy]benzenethiol?
The IUPAC name of 4-[4-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenoxy]benzenethiol (CID 71047983) is 4-[4-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenoxy]benzenethiol.
What is the SMILES notation for 4-[4-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenoxy]benzenethiol?
The canonical SMILES for 4-[4-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenoxy]benzenethiol is CCC(C)(CC)Oc1ccc(C(C)(C)c2ccc(Oc3ccc(S)cc3)cc2)cc1.
What is the InChIKey of 4-[4-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenoxy]benzenethiol?
The InChIKey is TWPWGPGLQFQWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O2S/c1-6-27(5,7-2)29-24-14-10-21(11-15-24)26(3,4)20-8-12-22(13-9-20)28-23-16-18-25(30)19-17-23/h8-19,30H,6-7H2,1-5H3.
What are the key properties of 4-[4-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenoxy]benzenethiol?
4-[4-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenoxy]benzenethiol has a molecular weight of 420.62 g/mol, XLogP of 8.05, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenoxy]benzenethiol is sourced from PubChem (CID 71047983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).