1-(4-methoxyphenyl)-3-methylsulfanyl-5-(trifluoromethoxy)benzene

C15H13F3O2S — CID 171367745

IUPAC1-(4-methoxyphenyl)-3-methylsulfanyl-5-(trifluoromethoxy)benzene
SMILESCOc1ccc(-c2cc(OC(F)(F)F)cc(SC)c2)cc1
InChIInChI=1S/C15H13F3O2S/c1-19-12-5-3-10(4-6-12)11-7-13(20-15(16,17)18)9-14(8-11)21-2/h3-9H,1-2H3
InChIKeyORHOOFPBICRKEP-UHFFFAOYSA-N
MW314.33 g/mol
LogP4.98
Rot. Bonds4

About 1-(4-methoxyphenyl)-3-methylsulfanyl-5-(trifluoromethoxy)benzene

1-(4-methoxyphenyl)-3-methylsulfanyl-5-(trifluoromethoxy)benzene (PubChem CID 171367745) has the molecular formula C15H13F3O2S and a molecular weight of 314.33 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-methylsulfanyl-5-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-methylsulfanyl-5-(trifluoromethoxy)benzene
PubChem CID171367745
Molecular FormulaC15H13F3O2S
Molecular Weight314.33 g/mol
Exact Mass314.06
IUPAC Name1-(4-methoxyphenyl)-3-methylsulfanyl-5-(trifluoromethoxy)benzene
SMILESCOc1ccc(-c2cc(OC(F)(F)F)cc(SC)c2)cc1
InChIInChI=1S/C15H13F3O2S/c1-19-12-5-3-10(4-6-12)11-7-13(20-15(16,17)18)9-14(8-11)21-2/h3-9H,1-2H3
InChIKeyORHOOFPBICRKEP-UHFFFAOYSA-N
XLogP4.98
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-ethynyl-3-(4-methoxyphenyl)-5-(trifluoromethoxy)benzene
CID 175670464
1-methoxy-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]benzene
CID 59726185
1-fluoro-3-methoxy-5-(4-methylsulfanylphenyl)benzene
CID 70699755
1-fluoro-3,5-bis[4-(trifluoromethoxy)phenyl]benzene
CID 164895353
2,6-bis(4-methoxyphenyl)-4-methylsulfanylpyrylium
CID 12672455
1,3-difluoro-5-(4-methoxyphenyl)benzene
CID 11499528
3-(4-methoxyphenyl)-5-(trifluoromethoxy)benzene-1,2-diamine
CID 89404596
1-bromo-3-(3-methoxyphenyl)-5-(trifluoromethoxy)benzene
CID 171367488
3-(4-tert-butylphenyl)-5-(trifluoromethoxy)phenol
CID 53222073
1-[4-(3,5-dimethoxyphenyl)phenyl]-3,5-dimethoxybenzene
CID 139197183
1,3-bis(4-fluorophenyl)-5-methoxybenzene
CID 137385203
1-methoxy-4-methylsulfanyl-2-(trifluoromethoxy)benzene
CID 170999445

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-methylsulfanyl-5-(trifluoromethoxy)benzene?
The IUPAC name of 1-(4-methoxyphenyl)-3-methylsulfanyl-5-(trifluoromethoxy)benzene (CID 171367745) is 1-(4-methoxyphenyl)-3-methylsulfanyl-5-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-methylsulfanyl-5-(trifluoromethoxy)benzene?
The canonical SMILES for 1-(4-methoxyphenyl)-3-methylsulfanyl-5-(trifluoromethoxy)benzene is COc1ccc(-c2cc(OC(F)(F)F)cc(SC)c2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-methylsulfanyl-5-(trifluoromethoxy)benzene?
The InChIKey is ORHOOFPBICRKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3O2S/c1-19-12-5-3-10(4-6-12)11-7-13(20-15(16,17)18)9-14(8-11)21-2/h3-9H,1-2H3.
What are the key properties of 1-(4-methoxyphenyl)-3-methylsulfanyl-5-(trifluoromethoxy)benzene?
1-(4-methoxyphenyl)-3-methylsulfanyl-5-(trifluoromethoxy)benzene has a molecular weight of 314.33 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-methylsulfanyl-5-(trifluoromethoxy)benzene is sourced from PubChem (CID 171367745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).