[2-[[5-methyl-4-sulfanyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] propanoate

C18H17F3O3S — CID 144861166

IUPAC[2-[[5-methyl-4-sulfanyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] propanoate
SMILESCCC(=O)Oc1ccccc1COc1cc(C)c(S)cc1C(F)(F)F
InChIInChI=1S/C18H17F3O3S/c1-3-17(22)24-14-7-5-4-6-12(14)10-23-15-8-11(2)16(25)9-13(15)18(19,20)21/h4-9,25H,3,10H2,1-2H3
InChIKeyOMXMWONFSGHNMY-UHFFFAOYSA-N
MW370.39 g/mol
LogP5.20
Rot. Bonds5

About [2-[[5-methyl-4-sulfanyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] propanoate

[2-[[5-methyl-4-sulfanyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] propanoate (PubChem CID 144861166) has the molecular formula C18H17F3O3S and a molecular weight of 370.39 g/mol. Its IUPAC name is [2-[[5-methyl-4-sulfanyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] propanoate.

Molecular Properties

Compound Name[2-[[5-methyl-4-sulfanyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] propanoate
PubChem CID144861166
Molecular FormulaC18H17F3O3S
Molecular Weight370.39 g/mol
Exact Mass370.09
IUPAC Name[2-[[5-methyl-4-sulfanyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] propanoate
SMILESCCC(=O)Oc1ccccc1COc1cc(C)c(S)cc1C(F)(F)F
InChIInChI=1S/C18H17F3O3S/c1-3-17(22)24-14-7-5-4-6-12(14)10-23-15-8-11(2)16(25)9-13(15)18(19,20)21/h4-9,25H,3,10H2,1-2H3
InChIKeyOMXMWONFSGHNMY-UHFFFAOYSA-N
XLogP5.20
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.39
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4,4'-Thiobis(2-tert-butyl-1-hydroxy-5-methylphenyl), bistrifluoroacetate
CID 91745989
Ethyl 2-[2-methyl-4-[2-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfanylphenoxy]acetate
CID 20768108
2-[2,5-Dimethyl-4-[[2-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]phenoxy]acetic acid
CID 22504791
2-[2,5-Dimethyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]phenoxy]acetic acid
CID 22504811
2-[2,5-Dimethyl-4-[[2-(trifluoromethoxy)phenyl]methylsulfanyl]phenoxy]acetic acid
CID 22504822
2-[2,5-Dimethyl-4-[[3-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]phenoxy]acetic acid
CID 22504894
[2-[(4-Fluorophenoxy)methyl]-3-methylsulfanylphenyl] propanoate
CID 122626866
[2-[[2-(Difluoromethyl)-4,5-dimethylphenoxy]methyl]-3-(sulfanylmethyl)phenyl] propanoate
CID 122646110
[2-[[4,5-Dimethyl-2-(trifluoromethyl)phenoxy]methyl]-3-(sulfanylmethyl)phenyl] propanoate
CID 122646123
[2-[[2-(Difluoromethyl)-4-ethyl-5-methylphenoxy]methyl]-3-methylsulfanylphenyl] propanoate
CID 122649487
[2-[[4-Ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylsulfanylphenyl] propanoate
CID 122650074
(4-Chlorosulfanyl-2,3-diphenylphenyl) 3,3,3-trifluoropropanoate
CID 142711953

Frequently Asked Questions

What is the IUPAC name of [2-[[5-methyl-4-sulfanyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] propanoate?
The IUPAC name of [2-[[5-methyl-4-sulfanyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] propanoate (CID 144861166) is [2-[[5-methyl-4-sulfanyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] propanoate.
What is the SMILES notation for [2-[[5-methyl-4-sulfanyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] propanoate?
The canonical SMILES for [2-[[5-methyl-4-sulfanyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] propanoate is CCC(=O)Oc1ccccc1COc1cc(C)c(S)cc1C(F)(F)F.
What is the InChIKey of [2-[[5-methyl-4-sulfanyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] propanoate?
The InChIKey is OMXMWONFSGHNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3O3S/c1-3-17(22)24-14-7-5-4-6-12(14)10-23-15-8-11(2)16(25)9-13(15)18(19,20)21/h4-9,25H,3,10H2,1-2H3.
What are the key properties of [2-[[5-methyl-4-sulfanyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] propanoate?
[2-[[5-methyl-4-sulfanyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] propanoate has a molecular weight of 370.39 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-methyl-4-sulfanyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] propanoate is sourced from PubChem (CID 144861166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).