3,3-dimethyl-1-[2-methyl-4-[3-(4-methylsulfanyloxyphenyl)pentan-3-yl]phenoxy]butan-2-one

C25H34O3S — CID 143054655

IUPAC3,3-dimethyl-1-[2-methyl-4-[3-(4-methylsulfanyloxyphenyl)pentan-3-yl]phenoxy]butan-2-one
SMILESCCC(CC)(c1ccc(OSC)cc1)c1ccc(OCC(=O)C(C)(C)C)c(C)c1
InChIInChI=1S/C25H34O3S/c1-8-25(9-2,19-10-13-21(14-11-19)28-29-7)20-12-15-22(18(3)16-20)27-17-23(26)24(4,5)6/h10-16H,8-9,17H2,1-7H3
InChIKeyXFFQLWGMKFLBTB-UHFFFAOYSA-N
MW414.61 g/mol
LogP6.75
Rot. Bonds9

About 3,3-dimethyl-1-[2-methyl-4-[3-(4-methylsulfanyloxyphenyl)pentan-3-yl]phenoxy]butan-2-one

3,3-dimethyl-1-[2-methyl-4-[3-(4-methylsulfanyloxyphenyl)pentan-3-yl]phenoxy]butan-2-one (PubChem CID 143054655) has the molecular formula C25H34O3S and a molecular weight of 414.61 g/mol. Its IUPAC name is 3,3-dimethyl-1-[2-methyl-4-[3-(4-methylsulfanyloxyphenyl)pentan-3-yl]phenoxy]butan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-[2-methyl-4-[3-(4-methylsulfanyloxyphenyl)pentan-3-yl]phenoxy]butan-2-one
PubChem CID143054655
Molecular FormulaC25H34O3S
Molecular Weight414.61 g/mol
Exact Mass414.22
IUPAC Name3,3-dimethyl-1-[2-methyl-4-[3-(4-methylsulfanyloxyphenyl)pentan-3-yl]phenoxy]butan-2-one
SMILESCCC(CC)(c1ccc(OSC)cc1)c1ccc(OCC(=O)C(C)(C)C)c(C)c1
InChIInChI=1S/C25H34O3S/c1-8-25(9-2,19-10-13-21(14-11-19)28-29-7)20-12-15-22(18(3)16-20)27-17-23(26)24(4,5)6/h10-16H,8-9,17H2,1-7H3
InChIKeyXFFQLWGMKFLBTB-UHFFFAOYSA-N
XLogP6.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.61
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl] ethanesulfonate
CID 11408888
methyl 4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylbenzoate
CID 10387652
1-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one
CID 15521396
2-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]sulfonylacetic acid
CID 11249140
5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylbenzaldehyde;methanethiol
CID 143055020
1-[4-[3-[4-(2,3-dihydroxypropyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one
CID 57433071
ethyl 3-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propanoate
CID 10073243
N-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-2-ethylsulfanylethanesulfonamide
CID 11353120
4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-N-(2-hydroxyethyl)-2-methylbenzamide
CID 10479091
[4-[3-[3-chloro-4-(3,3-dimethyl-2-oxobutoxy)phenyl]pentan-3-yl]phenyl] methanesulfonate
CID 11476861
5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-3-methyl-1-benzofuran-2-carboxylic acid
CID 11328417
1-[4-[3-[5-[dimethylamino(hydroxy)methyl]furan-2-yl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one
CID 143054663

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[2-methyl-4-[3-(4-methylsulfanyloxyphenyl)pentan-3-yl]phenoxy]butan-2-one?
The IUPAC name of 3,3-dimethyl-1-[2-methyl-4-[3-(4-methylsulfanyloxyphenyl)pentan-3-yl]phenoxy]butan-2-one (CID 143054655) is 3,3-dimethyl-1-[2-methyl-4-[3-(4-methylsulfanyloxyphenyl)pentan-3-yl]phenoxy]butan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-[2-methyl-4-[3-(4-methylsulfanyloxyphenyl)pentan-3-yl]phenoxy]butan-2-one?
The canonical SMILES for 3,3-dimethyl-1-[2-methyl-4-[3-(4-methylsulfanyloxyphenyl)pentan-3-yl]phenoxy]butan-2-one is CCC(CC)(c1ccc(OSC)cc1)c1ccc(OCC(=O)C(C)(C)C)c(C)c1.
What is the InChIKey of 3,3-dimethyl-1-[2-methyl-4-[3-(4-methylsulfanyloxyphenyl)pentan-3-yl]phenoxy]butan-2-one?
The InChIKey is XFFQLWGMKFLBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O3S/c1-8-25(9-2,19-10-13-21(14-11-19)28-29-7)20-12-15-22(18(3)16-20)27-17-23(26)24(4,5)6/h10-16H,8-9,17H2,1-7H3.
What are the key properties of 3,3-dimethyl-1-[2-methyl-4-[3-(4-methylsulfanyloxyphenyl)pentan-3-yl]phenoxy]butan-2-one?
3,3-dimethyl-1-[2-methyl-4-[3-(4-methylsulfanyloxyphenyl)pentan-3-yl]phenoxy]butan-2-one has a molecular weight of 414.61 g/mol, XLogP of 6.75, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[2-methyl-4-[3-(4-methylsulfanyloxyphenyl)pentan-3-yl]phenoxy]butan-2-one is sourced from PubChem (CID 143054655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).