1-tert-butylsulfinyl-2-[(2-tert-butylsulfinylphenoxy)methoxy]benzene

C21H28O4S2 — CID 74963436

IUPAC1-tert-butylsulfinyl-2-[(2-tert-butylsulfinylphenoxy)methoxy]benzene
SMILESCC(C)(C)S(=O)c1ccccc1OCOc1ccccc1S(=O)C(C)(C)C
InChIInChI=1S/C21H28O4S2/c1-20(2,3)26(22)18-13-9-7-11-16(18)24-15-25-17-12-8-10-14-19(17)27(23)21(4,5)6/h7-14H,15H2,1-6H3
InChIKeyDPIBZIXLPLYXPH-UHFFFAOYSA-N
MW408.59 g/mol
LogP4.91
Rot. Bonds6

About 1-tert-butylsulfinyl-2-[(2-tert-butylsulfinylphenoxy)methoxy]benzene

1-tert-butylsulfinyl-2-[(2-tert-butylsulfinylphenoxy)methoxy]benzene (PubChem CID 74963436) has the molecular formula C21H28O4S2 and a molecular weight of 408.59 g/mol. Its IUPAC name is 1-tert-butylsulfinyl-2-[(2-tert-butylsulfinylphenoxy)methoxy]benzene.

Molecular Properties

Compound Name1-tert-butylsulfinyl-2-[(2-tert-butylsulfinylphenoxy)methoxy]benzene
PubChem CID74963436
Molecular FormulaC21H28O4S2
Molecular Weight408.59 g/mol
Exact Mass408.14
IUPAC Name1-tert-butylsulfinyl-2-[(2-tert-butylsulfinylphenoxy)methoxy]benzene
SMILESCC(C)(C)S(=O)c1ccccc1OCOc1ccccc1S(=O)C(C)(C)C
InChIInChI=1S/C21H28O4S2/c1-20(2,3)26(22)18-13-9-7-11-16(18)24-15-25-17-12-8-10-14-19(17)27(23)21(4,5)6/h7-14H,15H2,1-6H3
InChIKeyDPIBZIXLPLYXPH-UHFFFAOYSA-N
XLogP4.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.59
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-tert-butylsulfinyl-N,N-dimethylaniline
CID 86245441
[2-[(S)-tert-butylsulfinyl]-6-methoxyphenyl]-diphenylphosphane
CID 25145860
2-ethoxybenzenesulfinic acid
CID 19828725
1-[(2-methylpropan-2-yl)oxy]-2-methylsulfinylbenzene
CID 15864724
methyl 3-(2-methoxyphenyl)sulfinyl-2,2-dimethylpropanoate
CID 79620325
2-tert-butylsulfinyl-1-(2-ethoxyphenyl)-N-ethylethanamine
CID 64650902
2-(2-hydroxyethoxy)benzenesulfinate
CID 69120794
1,2-bis(2,2-dimethylpropoxy)benzene
CID 15508253
2-(tert-butylsulfinylmethoxy)benzamide
CID 174849594
methane;1-methyl-2-[(2-methylphenoxy)methoxy]benzene;1,4-xylene
CID 162159087
tert-butyl 2-[(S)-(2-methoxyphenyl)sulfinyl]acetate
CID 138538379
(7-oxocyclohepta-1,3,5-trien-1-yl)oxymethyl 2,2-dimethylpropanoate
CID 13442731

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfinyl-2-[(2-tert-butylsulfinylphenoxy)methoxy]benzene?
The IUPAC name of 1-tert-butylsulfinyl-2-[(2-tert-butylsulfinylphenoxy)methoxy]benzene (CID 74963436) is 1-tert-butylsulfinyl-2-[(2-tert-butylsulfinylphenoxy)methoxy]benzene.
What is the SMILES notation for 1-tert-butylsulfinyl-2-[(2-tert-butylsulfinylphenoxy)methoxy]benzene?
The canonical SMILES for 1-tert-butylsulfinyl-2-[(2-tert-butylsulfinylphenoxy)methoxy]benzene is CC(C)(C)S(=O)c1ccccc1OCOc1ccccc1S(=O)C(C)(C)C.
What is the InChIKey of 1-tert-butylsulfinyl-2-[(2-tert-butylsulfinylphenoxy)methoxy]benzene?
The InChIKey is DPIBZIXLPLYXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O4S2/c1-20(2,3)26(22)18-13-9-7-11-16(18)24-15-25-17-12-8-10-14-19(17)27(23)21(4,5)6/h7-14H,15H2,1-6H3.
What are the key properties of 1-tert-butylsulfinyl-2-[(2-tert-butylsulfinylphenoxy)methoxy]benzene?
1-tert-butylsulfinyl-2-[(2-tert-butylsulfinylphenoxy)methoxy]benzene has a molecular weight of 408.59 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfinyl-2-[(2-tert-butylsulfinylphenoxy)methoxy]benzene is sourced from PubChem (CID 74963436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).