S-butyl 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanethioate

C19H19ClF3NO3S — CID 13390056

IUPACS-butyl 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanethioate
SMILESCCCCSC(=O)C(C)Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C19H19ClF3NO3S/c1-3-4-9-28-18(25)12(2)26-14-5-7-15(8-6-14)27-17-16(20)10-13(11-24-17)19(21,22)23/h5-8,10-12H,3-4,9H2,1-2H3
InChIKeyGFMBQDQCZSCMAT-UHFFFAOYSA-N
MW433.88 g/mol
LogP6.37
Rot. Bonds8

About S-butyl 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanethioate

S-butyl 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanethioate (PubChem CID 13390056) has the molecular formula C19H19ClF3NO3S and a molecular weight of 433.88 g/mol. Its IUPAC name is S-butyl 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanethioate.

Molecular Properties

Compound NameS-butyl 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanethioate
PubChem CID13390056
Molecular FormulaC19H19ClF3NO3S
Molecular Weight433.88 g/mol
Exact Mass433.07
IUPAC NameS-butyl 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanethioate
SMILESCCCCSC(=O)C(C)Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C19H19ClF3NO3S/c1-3-4-9-28-18(25)12(2)26-14-5-7-15(8-6-14)27-17-16(20)10-13(11-24-17)19(21,22)23/h5-8,10-12H,3-4,9H2,1-2H3
InChIKeyGFMBQDQCZSCMAT-UHFFFAOYSA-N
XLogP6.37
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.88
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze S-butyl 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanethioate with MolForge

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Related Compounds

Haloxyfop-P
CID 448979
Haloxyfop
CID 50895
Haloxyfop-methyl
CID 50896
haloxyfop-P-methyl
CID 13363033
Haloxyfop-etotyl
CID 91743
4-(3-Chloro-5-(trifluoromethyl)pyridin-2-yl)oxyphenol
CID 9795997
2-Ethoxyethyl 2-[4-(3,5-dichloropyridin-2-yl)oxyphenoxy]propanoate
CID 2817950
Methyl 2-[4-(3,5-dichloro-2-pyridyloxy)phenoxy]propionate
CID 2817949
Propanoic acid, 2-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy]-, ethyl ester
CID 2829855
Ethyl 2-(4-((3-chloro-5-(trifluoromethyl)pyridin-2-yl)oxy)phenoxy)propanoate
CID 13772704
2-(4-Butoxyphenoxy)-3-chloro-5-(trifluoromethyl)pyridine
CID 172433752
2-[2-[4-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoylamino]oxyacetic acid
CID 76331136

Frequently Asked Questions

What is the IUPAC name of S-butyl 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanethioate?
The IUPAC name of S-butyl 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanethioate (CID 13390056) is S-butyl 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanethioate.
What is the SMILES notation for S-butyl 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanethioate?
The canonical SMILES for S-butyl 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanethioate is CCCCSC(=O)C(C)Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1.
What is the InChIKey of S-butyl 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanethioate?
The InChIKey is GFMBQDQCZSCMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF3NO3S/c1-3-4-9-28-18(25)12(2)26-14-5-7-15(8-6-14)27-17-16(20)10-13(11-24-17)19(21,22)23/h5-8,10-12H,3-4,9H2,1-2H3.
What are the key properties of S-butyl 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanethioate?
S-butyl 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanethioate has a molecular weight of 433.88 g/mol, XLogP of 6.37, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-butyl 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanethioate is sourced from PubChem (CID 13390056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).