1-butan-2-yloxy-4-[2,4-dibromo-3-(4-butan-2-ylsulfanylphenoxy)-2-methylbutoxy]benzene

C25H34Br2O3S — CID 57065290

IUPAC1-butan-2-yloxy-4-[2,4-dibromo-3-(4-butan-2-ylsulfanylphenoxy)-2-methylbutoxy]benzene
SMILESCCC(C)Oc1ccc(OCC(C)(Br)C(CBr)Oc2ccc(SC(C)CC)cc2)cc1
InChIInChI=1S/C25H34Br2O3S/c1-6-18(3)29-21-10-8-20(9-11-21)28-17-25(5,27)24(16-26)30-22-12-14-23(15-13-22)31-19(4)7-2/h8-15,18-19,24H,6-7,16-17H2,1-5H3
InChIKeyTUHSEVPWXKGOAC-UHFFFAOYSA-N
MW574.42 g/mol
LogP8.13
Rot. Bonds13

About 1-butan-2-yloxy-4-[2,4-dibromo-3-(4-butan-2-ylsulfanylphenoxy)-2-methylbutoxy]benzene

1-butan-2-yloxy-4-[2,4-dibromo-3-(4-butan-2-ylsulfanylphenoxy)-2-methylbutoxy]benzene (PubChem CID 57065290) has the molecular formula C25H34Br2O3S and a molecular weight of 574.42 g/mol. Its IUPAC name is 1-butan-2-yloxy-4-[2,4-dibromo-3-(4-butan-2-ylsulfanylphenoxy)-2-methylbutoxy]benzene.

Molecular Properties

Compound Name1-butan-2-yloxy-4-[2,4-dibromo-3-(4-butan-2-ylsulfanylphenoxy)-2-methylbutoxy]benzene
PubChem CID57065290
Molecular FormulaC25H34Br2O3S
Molecular Weight574.42 g/mol
Exact Mass572.06
IUPAC Name1-butan-2-yloxy-4-[2,4-dibromo-3-(4-butan-2-ylsulfanylphenoxy)-2-methylbutoxy]benzene
SMILESCCC(C)Oc1ccc(OCC(C)(Br)C(CBr)Oc2ccc(SC(C)CC)cc2)cc1
InChIInChI=1S/C25H34Br2O3S/c1-6-18(3)29-21-10-8-20(9-11-21)28-17-25(5,27)24(16-26)30-22-12-14-23(15-13-22)31-19(4)7-2/h8-15,18-19,24H,6-7,16-17H2,1-5H3
InChIKeyTUHSEVPWXKGOAC-UHFFFAOYSA-N
XLogP8.13
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.42
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-butan-2-ylsulfanylphenoxy)propan-1-amine
CID 19816569
1-(4-butan-2-ylsulfanylphenoxy)ethanol
CID 70445939
N-[2-(4-butan-2-ylsulfanylphenoxy)propoxy]propan-1-imine
CID 88668793
3-(4-butan-2-ylsulfanylphenoxy)propane-1-sulfonic acid
CID 54405286
1-butan-2-yloxy-4-[2-(4-butoxyphenyl)propan-2-yl]benzene
CID 70880864
(1R)-1-(4-butan-2-yloxyphenyl)propan-1-amine
CID 78937309
1-butan-2-yloxy-4-decoxybenzene
CID 14833183
4-butan-2-yloxyaniline
CID 13097722
1-butan-2-yloxy-4-chlorobenzene
CID 14121698
4-butan-2-yloxybenzoic acid
CID 5132695
3-[(4-butan-2-ylsulfanylphenoxy)methyl]-1,4-benzodioxine
CID 23321226
4-butan-2-yloxy-N-methylaniline
CID 54803415

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yloxy-4-[2,4-dibromo-3-(4-butan-2-ylsulfanylphenoxy)-2-methylbutoxy]benzene?
The IUPAC name of 1-butan-2-yloxy-4-[2,4-dibromo-3-(4-butan-2-ylsulfanylphenoxy)-2-methylbutoxy]benzene (CID 57065290) is 1-butan-2-yloxy-4-[2,4-dibromo-3-(4-butan-2-ylsulfanylphenoxy)-2-methylbutoxy]benzene.
What is the SMILES notation for 1-butan-2-yloxy-4-[2,4-dibromo-3-(4-butan-2-ylsulfanylphenoxy)-2-methylbutoxy]benzene?
The canonical SMILES for 1-butan-2-yloxy-4-[2,4-dibromo-3-(4-butan-2-ylsulfanylphenoxy)-2-methylbutoxy]benzene is CCC(C)Oc1ccc(OCC(C)(Br)C(CBr)Oc2ccc(SC(C)CC)cc2)cc1.
What is the InChIKey of 1-butan-2-yloxy-4-[2,4-dibromo-3-(4-butan-2-ylsulfanylphenoxy)-2-methylbutoxy]benzene?
The InChIKey is TUHSEVPWXKGOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34Br2O3S/c1-6-18(3)29-21-10-8-20(9-11-21)28-17-25(5,27)24(16-26)30-22-12-14-23(15-13-22)31-19(4)7-2/h8-15,18-19,24H,6-7,16-17H2,1-5H3.
What are the key properties of 1-butan-2-yloxy-4-[2,4-dibromo-3-(4-butan-2-ylsulfanylphenoxy)-2-methylbutoxy]benzene?
1-butan-2-yloxy-4-[2,4-dibromo-3-(4-butan-2-ylsulfanylphenoxy)-2-methylbutoxy]benzene has a molecular weight of 574.42 g/mol, XLogP of 8.13, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yloxy-4-[2,4-dibromo-3-(4-butan-2-ylsulfanylphenoxy)-2-methylbutoxy]benzene is sourced from PubChem (CID 57065290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).