1-[2-methyl-1-[(3-phenoxyphenyl)methylsulfanyl]butan-2-yl]-4-(1,1,2,2-tetrafluoroethoxy)benzene

C26H26F4O2S — CID 151813103

IUPAC1-[2-methyl-1-[(3-phenoxyphenyl)methylsulfanyl]butan-2-yl]-4-(1,1,2,2-tetrafluoroethoxy)benzene
SMILESCCC(C)(CSCc1cccc(Oc2ccccc2)c1)c1ccc(OC(F)(F)C(F)F)cc1
InChIInChI=1S/C26H26F4O2S/c1-3-25(2,20-12-14-22(15-13-20)32-26(29,30)24(27)28)18-33-17-19-8-7-11-23(16-19)31-21-9-5-4-6-10-21/h4-16,24H,3,17-18H2,1-2H3
InChIKeySBAMWNHBBYJEEZ-UHFFFAOYSA-N
MW478.55 g/mol
LogP8.32
Rot. Bonds11

About 1-[2-methyl-1-[(3-phenoxyphenyl)methylsulfanyl]butan-2-yl]-4-(1,1,2,2-tetrafluoroethoxy)benzene

1-[2-methyl-1-[(3-phenoxyphenyl)methylsulfanyl]butan-2-yl]-4-(1,1,2,2-tetrafluoroethoxy)benzene (PubChem CID 151813103) has the molecular formula C26H26F4O2S and a molecular weight of 478.55 g/mol. Its IUPAC name is 1-[2-methyl-1-[(3-phenoxyphenyl)methylsulfanyl]butan-2-yl]-4-(1,1,2,2-tetrafluoroethoxy)benzene.

Molecular Properties

Compound Name1-[2-methyl-1-[(3-phenoxyphenyl)methylsulfanyl]butan-2-yl]-4-(1,1,2,2-tetrafluoroethoxy)benzene
PubChem CID151813103
Molecular FormulaC26H26F4O2S
Molecular Weight478.55 g/mol
Exact Mass478.16
IUPAC Name1-[2-methyl-1-[(3-phenoxyphenyl)methylsulfanyl]butan-2-yl]-4-(1,1,2,2-tetrafluoroethoxy)benzene
SMILESCCC(C)(CSCc1cccc(Oc2ccccc2)c1)c1ccc(OC(F)(F)C(F)F)cc1
InChIInChI=1S/C26H26F4O2S/c1-3-25(2,20-12-14-22(15-13-20)32-26(29,30)24(27)28)18-33-17-19-8-7-11-23(16-19)31-21-9-5-4-6-10-21/h4-16,24H,3,17-18H2,1-2H3
InChIKeySBAMWNHBBYJEEZ-UHFFFAOYSA-N
XLogP8.32
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.55
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-methyl-1-[(3-phenoxyphenyl)methylsulfanyl]propan-2-yl]-1,2-bis(trifluoromethoxy)benzene
CID 151960391
1-[1,1-difluoro-2-methyl-3-[(3-phenoxyphenyl)methoxy]propan-2-yl]-4-(trifluoromethoxy)benzene
CID 19828146
1-phenoxy-3-[5,5,5-trifluoro-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pentyl]benzene
CID 21282141
1-bromo-4-[3-[[2-(4-chlorophenyl)-2-methylpropyl]sulfanylmethyl]phenoxy]benzene
CID 3067144
1-(difluoromethoxy)-4-[2-[3-[4-(difluoromethoxy)phenyl]-3-methyl-1-(3-phenoxyphenyl)pentan-2-yl]oxy-3-methyl-1-(3-phenoxyphenyl)pentan-3-yl]benzene
CID 152671772
1-[2-chloro-1,1,1-trifluoro-3-[(3-phenoxyphenyl)methoxy]propan-2-yl]-4-(trifluoromethoxy)benzene
CID 14517006
1-[chloro(difluoro)methoxy]-4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene
CID 14155768
1-chloro-3-[3-[4-[4-(difluoromethoxy)phenyl]-4-methylhexyl]phenoxy]benzene
CID 21269645
[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanamine
CID 18407225
3-(3-methylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]aniline
CID 141062726
1-heptyl-3-(1,1,2,2-tetrafluoroethoxy)benzene
CID 59545774
1-(2-methylbutan-2-yl)-4-phenoxybenzene
CID 67473143

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-1-[(3-phenoxyphenyl)methylsulfanyl]butan-2-yl]-4-(1,1,2,2-tetrafluoroethoxy)benzene?
The IUPAC name of 1-[2-methyl-1-[(3-phenoxyphenyl)methylsulfanyl]butan-2-yl]-4-(1,1,2,2-tetrafluoroethoxy)benzene (CID 151813103) is 1-[2-methyl-1-[(3-phenoxyphenyl)methylsulfanyl]butan-2-yl]-4-(1,1,2,2-tetrafluoroethoxy)benzene.
What is the SMILES notation for 1-[2-methyl-1-[(3-phenoxyphenyl)methylsulfanyl]butan-2-yl]-4-(1,1,2,2-tetrafluoroethoxy)benzene?
The canonical SMILES for 1-[2-methyl-1-[(3-phenoxyphenyl)methylsulfanyl]butan-2-yl]-4-(1,1,2,2-tetrafluoroethoxy)benzene is CCC(C)(CSCc1cccc(Oc2ccccc2)c1)c1ccc(OC(F)(F)C(F)F)cc1.
What is the InChIKey of 1-[2-methyl-1-[(3-phenoxyphenyl)methylsulfanyl]butan-2-yl]-4-(1,1,2,2-tetrafluoroethoxy)benzene?
The InChIKey is SBAMWNHBBYJEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F4O2S/c1-3-25(2,20-12-14-22(15-13-20)32-26(29,30)24(27)28)18-33-17-19-8-7-11-23(16-19)31-21-9-5-4-6-10-21/h4-16,24H,3,17-18H2,1-2H3.
What are the key properties of 1-[2-methyl-1-[(3-phenoxyphenyl)methylsulfanyl]butan-2-yl]-4-(1,1,2,2-tetrafluoroethoxy)benzene?
1-[2-methyl-1-[(3-phenoxyphenyl)methylsulfanyl]butan-2-yl]-4-(1,1,2,2-tetrafluoroethoxy)benzene has a molecular weight of 478.55 g/mol, XLogP of 8.32, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-1-[(3-phenoxyphenyl)methylsulfanyl]butan-2-yl]-4-(1,1,2,2-tetrafluoroethoxy)benzene is sourced from PubChem (CID 151813103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).