4-[2-methyl-1-[(3-phenoxyphenyl)methylsulfanyl]propan-2-yl]-1,2-bis(trifluoromethoxy)benzene

C25H22F6O3S — CID 151960391

IUPAC4-[2-methyl-1-[(3-phenoxyphenyl)methylsulfanyl]propan-2-yl]-1,2-bis(trifluoromethoxy)benzene
SMILESCC(C)(CSCc1cccc(Oc2ccccc2)c1)c1ccc(OC(F)(F)F)c(OC(F)(F)F)c1
InChIInChI=1S/C25H22F6O3S/c1-23(2,18-11-12-21(33-24(26,27)28)22(14-18)34-25(29,30)31)16-35-15-17-7-6-10-20(13-17)32-19-8-4-3-5-9-19/h3-14H,15-16H2,1-2H3
InChIKeyTYNJGEFIGYRFIX-UHFFFAOYSA-N
MW516.50 g/mol
LogP8.49
Rot. Bonds9

About 4-[2-methyl-1-[(3-phenoxyphenyl)methylsulfanyl]propan-2-yl]-1,2-bis(trifluoromethoxy)benzene

4-[2-methyl-1-[(3-phenoxyphenyl)methylsulfanyl]propan-2-yl]-1,2-bis(trifluoromethoxy)benzene (PubChem CID 151960391) has the molecular formula C25H22F6O3S and a molecular weight of 516.50 g/mol. Its IUPAC name is 4-[2-methyl-1-[(3-phenoxyphenyl)methylsulfanyl]propan-2-yl]-1,2-bis(trifluoromethoxy)benzene.

Molecular Properties

Compound Name4-[2-methyl-1-[(3-phenoxyphenyl)methylsulfanyl]propan-2-yl]-1,2-bis(trifluoromethoxy)benzene
PubChem CID151960391
Molecular FormulaC25H22F6O3S
Molecular Weight516.50 g/mol
Exact Mass516.12
IUPAC Name4-[2-methyl-1-[(3-phenoxyphenyl)methylsulfanyl]propan-2-yl]-1,2-bis(trifluoromethoxy)benzene
SMILESCC(C)(CSCc1cccc(Oc2ccccc2)c1)c1ccc(OC(F)(F)F)c(OC(F)(F)F)c1
InChIInChI=1S/C25H22F6O3S/c1-23(2,18-11-12-21(33-24(26,27)28)22(14-18)34-25(29,30)31)16-35-15-17-7-6-10-20(13-17)32-19-8-4-3-5-9-19/h3-14H,15-16H2,1-2H3
InChIKeyTYNJGEFIGYRFIX-UHFFFAOYSA-N
XLogP8.49
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.50
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]-1,2-bis(trifluoromethoxy)benzene
CID 21269700
1-[2-methyl-1-[(3-phenoxyphenyl)methylsulfanyl]butan-2-yl]-4-(1,1,2,2-tetrafluoroethoxy)benzene
CID 151813103
1-bromo-4-[3-[[2-(4-chlorophenyl)-2-methylpropyl]sulfanylmethyl]phenoxy]benzene
CID 3067144
1-[1,1-difluoro-2-methyl-3-[(3-phenoxyphenyl)methoxy]propan-2-yl]-4-(trifluoromethoxy)benzene
CID 19828146
2-bromo-1-methoxy-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
CID 139636498
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
1,2-difluoro-4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene
CID 21269950
N-[(3-phenoxyphenyl)methyl]-1-[2-(trifluoromethoxy)phenyl]methanimine
CID 11046901
tert-butyl N-[3-[(3-phenoxyphenyl)methylsulfanyl]propyl]carbamate
CID 141090207
1-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]-4-(2,2,2-trifluoroethoxy)benzene
CID 13194645
2-chloro-1-ethoxy-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
CID 3067183

Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-1-[(3-phenoxyphenyl)methylsulfanyl]propan-2-yl]-1,2-bis(trifluoromethoxy)benzene?
The IUPAC name of 4-[2-methyl-1-[(3-phenoxyphenyl)methylsulfanyl]propan-2-yl]-1,2-bis(trifluoromethoxy)benzene (CID 151960391) is 4-[2-methyl-1-[(3-phenoxyphenyl)methylsulfanyl]propan-2-yl]-1,2-bis(trifluoromethoxy)benzene.
What is the SMILES notation for 4-[2-methyl-1-[(3-phenoxyphenyl)methylsulfanyl]propan-2-yl]-1,2-bis(trifluoromethoxy)benzene?
The canonical SMILES for 4-[2-methyl-1-[(3-phenoxyphenyl)methylsulfanyl]propan-2-yl]-1,2-bis(trifluoromethoxy)benzene is CC(C)(CSCc1cccc(Oc2ccccc2)c1)c1ccc(OC(F)(F)F)c(OC(F)(F)F)c1.
What is the InChIKey of 4-[2-methyl-1-[(3-phenoxyphenyl)methylsulfanyl]propan-2-yl]-1,2-bis(trifluoromethoxy)benzene?
The InChIKey is TYNJGEFIGYRFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F6O3S/c1-23(2,18-11-12-21(33-24(26,27)28)22(14-18)34-25(29,30)31)16-35-15-17-7-6-10-20(13-17)32-19-8-4-3-5-9-19/h3-14H,15-16H2,1-2H3.
What are the key properties of 4-[2-methyl-1-[(3-phenoxyphenyl)methylsulfanyl]propan-2-yl]-1,2-bis(trifluoromethoxy)benzene?
4-[2-methyl-1-[(3-phenoxyphenyl)methylsulfanyl]propan-2-yl]-1,2-bis(trifluoromethoxy)benzene has a molecular weight of 516.50 g/mol, XLogP of 8.49, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-1-[(3-phenoxyphenyl)methylsulfanyl]propan-2-yl]-1,2-bis(trifluoromethoxy)benzene is sourced from PubChem (CID 151960391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).