S-propyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylsulfanylphenoxy]propanethioate

C20H20ClF3O3S2 — CID 57020912

IUPACS-propyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylsulfanylphenoxy]propanethioate
SMILESCCCSC(=O)C(C)Oc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1SC
InChIInChI=1S/C20H20ClF3O3S2/c1-4-9-29-19(25)12(2)26-17-11-14(6-8-18(17)28-3)27-16-7-5-13(10-15(16)21)20(22,23)24/h5-8,10-12H,4,9H2,1-3H3
InChIKeyZTXXFSWICUIFHC-UHFFFAOYSA-N
MW464.96 g/mol
LogP7.31
Rot. Bonds8

About S-propyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylsulfanylphenoxy]propanethioate

S-propyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylsulfanylphenoxy]propanethioate (PubChem CID 57020912) has the molecular formula C20H20ClF3O3S2 and a molecular weight of 464.96 g/mol. Its IUPAC name is S-propyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylsulfanylphenoxy]propanethioate.

Molecular Properties

Compound NameS-propyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylsulfanylphenoxy]propanethioate
PubChem CID57020912
Molecular FormulaC20H20ClF3O3S2
Molecular Weight464.96 g/mol
Exact Mass464.05
IUPAC NameS-propyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylsulfanylphenoxy]propanethioate
SMILESCCCSC(=O)C(C)Oc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1SC
InChIInChI=1S/C20H20ClF3O3S2/c1-4-9-29-19(25)12(2)26-17-11-14(6-8-18(17)28-3)27-16-7-5-13(10-15(16)21)20(22,23)24/h5-8,10-12H,4,9H2,1-3H3
InChIKeyZTXXFSWICUIFHC-UHFFFAOYSA-N
XLogP7.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.96
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-[1-(2-ethoxy-2-oxoethyl)sulfanyl-1-oxopropan-2-yl]oxybenzoic acid
CID 14554246
1-chloro-4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylsulfanylbenzene
CID 20524737
ethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-[(E)-hydroxyiminomethyl]phenoxy]propanoate
CID 15022451
2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoic acid
CID 3567903
2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoyl chloride
CID 13237071
2-[2-bromo-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]pentanoic acid
CID 57146078
2-[7-[2-chloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoyl chloride
CID 54189653
2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]sulfanyl-N-ethylpropanamide
CID 150927056
2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-[(E)-phenoxyiminomethyl]phenoxy]propanoic acid
CID 15022509
(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid;2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid
CID 90257110
(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid
CID 87743733
ethyl (Z)-4-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-3-methoxypent-2-enoate
CID 13279410

Frequently Asked Questions

What is the IUPAC name of S-propyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylsulfanylphenoxy]propanethioate?
The IUPAC name of S-propyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylsulfanylphenoxy]propanethioate (CID 57020912) is S-propyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylsulfanylphenoxy]propanethioate.
What is the SMILES notation for S-propyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylsulfanylphenoxy]propanethioate?
The canonical SMILES for S-propyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylsulfanylphenoxy]propanethioate is CCCSC(=O)C(C)Oc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1SC.
What is the InChIKey of S-propyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylsulfanylphenoxy]propanethioate?
The InChIKey is ZTXXFSWICUIFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3O3S2/c1-4-9-29-19(25)12(2)26-17-11-14(6-8-18(17)28-3)27-16-7-5-13(10-15(16)21)20(22,23)24/h5-8,10-12H,4,9H2,1-3H3.
What are the key properties of S-propyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylsulfanylphenoxy]propanethioate?
S-propyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylsulfanylphenoxy]propanethioate has a molecular weight of 464.96 g/mol, XLogP of 7.31, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-propyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylsulfanylphenoxy]propanethioate is sourced from PubChem (CID 57020912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).