3-phenylsulfanyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide

C18H18F3NO2S — CID 30866011

IUPAC3-phenylsulfanyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide
SMILESO=C(CCSc1ccccc1)NCCOc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H18F3NO2S/c19-18(20,21)14-5-4-6-15(13-14)24-11-10-22-17(23)9-12-25-16-7-2-1-3-8-16/h1-8,13H,9-12H2,(H,22,23)
InChIKeyWRCXXAQZGZSZGR-UHFFFAOYSA-N
MW369.41 g/mol
LogP4.38
Rot. Bonds8

About 3-phenylsulfanyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide

3-phenylsulfanyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide (PubChem CID 30866011) has the molecular formula C18H18F3NO2S and a molecular weight of 369.41 g/mol. Its IUPAC name is 3-phenylsulfanyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide.

Molecular Properties

Compound Name3-phenylsulfanyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide
PubChem CID30866011
Molecular FormulaC18H18F3NO2S
Molecular Weight369.41 g/mol
Exact Mass369.10
IUPAC Name3-phenylsulfanyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide
SMILESO=C(CCSc1ccccc1)NCCOc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H18F3NO2S/c19-18(20,21)14-5-4-6-15(13-14)24-11-10-22-17(23)9-12-25-16-7-2-1-3-8-16/h1-8,13H,9-12H2,(H,22,23)
InChIKeyWRCXXAQZGZSZGR-UHFFFAOYSA-N
XLogP4.38
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-phenylsulfanyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide?
The IUPAC name of 3-phenylsulfanyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide (CID 30866011) is 3-phenylsulfanyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide.
What is the SMILES notation for 3-phenylsulfanyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide?
The canonical SMILES for 3-phenylsulfanyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide is O=C(CCSc1ccccc1)NCCOc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-phenylsulfanyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide?
The InChIKey is WRCXXAQZGZSZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO2S/c19-18(20,21)14-5-4-6-15(13-14)24-11-10-22-17(23)9-12-25-16-7-2-1-3-8-16/h1-8,13H,9-12H2,(H,22,23).
What are the key properties of 3-phenylsulfanyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide?
3-phenylsulfanyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide has a molecular weight of 369.41 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylsulfanyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide is sourced from PubChem (CID 30866011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).