S-methyl 3-(4-methylphenyl)-2-[5-methylsulfanyl-2-(trifluoromethyl)phenyl]-3-oxopropanethioate

C19H17F3O2S2 — CID 73333148

IUPACS-methyl 3-(4-methylphenyl)-2-[5-methylsulfanyl-2-(trifluoromethyl)phenyl]-3-oxopropanethioate
SMILESCSC(=O)C(C(=O)c1ccc(C)cc1)c1cc(SC)ccc1C(F)(F)F
InChIInChI=1S/C19H17F3O2S2/c1-11-4-6-12(7-5-11)17(23)16(18(24)26-3)14-10-13(25-2)8-9-15(14)19(20,21)22/h4-10,16H,1-3H3
InChIKeyBYTMKCYCIOYKSG-UHFFFAOYSA-N
MW398.47 g/mol
LogP5.59
Rot. Bonds5

About S-methyl 3-(4-methylphenyl)-2-[5-methylsulfanyl-2-(trifluoromethyl)phenyl]-3-oxopropanethioate

S-methyl 3-(4-methylphenyl)-2-[5-methylsulfanyl-2-(trifluoromethyl)phenyl]-3-oxopropanethioate (PubChem CID 73333148) has the molecular formula C19H17F3O2S2 and a molecular weight of 398.47 g/mol. Its IUPAC name is S-methyl 3-(4-methylphenyl)-2-[5-methylsulfanyl-2-(trifluoromethyl)phenyl]-3-oxopropanethioate.

Molecular Properties

Compound NameS-methyl 3-(4-methylphenyl)-2-[5-methylsulfanyl-2-(trifluoromethyl)phenyl]-3-oxopropanethioate
PubChem CID73333148
Molecular FormulaC19H17F3O2S2
Molecular Weight398.47 g/mol
Exact Mass398.06
IUPAC NameS-methyl 3-(4-methylphenyl)-2-[5-methylsulfanyl-2-(trifluoromethyl)phenyl]-3-oxopropanethioate
SMILESCSC(=O)C(C(=O)c1ccc(C)cc1)c1cc(SC)ccc1C(F)(F)F
InChIInChI=1S/C19H17F3O2S2/c1-11-4-6-12(7-5-11)17(23)16(18(24)26-3)14-10-13(25-2)8-9-15(14)19(20,21)22/h4-10,16H,1-3H3
InChIKeyBYTMKCYCIOYKSG-UHFFFAOYSA-N
XLogP5.59
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.47
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-methyl 3-(4-methylphenyl)-2-[5-methylsulfanyl-2-(trifluoromethyl)phenyl]-3-oxopropanethioate?
The IUPAC name of S-methyl 3-(4-methylphenyl)-2-[5-methylsulfanyl-2-(trifluoromethyl)phenyl]-3-oxopropanethioate (CID 73333148) is S-methyl 3-(4-methylphenyl)-2-[5-methylsulfanyl-2-(trifluoromethyl)phenyl]-3-oxopropanethioate.
What is the SMILES notation for S-methyl 3-(4-methylphenyl)-2-[5-methylsulfanyl-2-(trifluoromethyl)phenyl]-3-oxopropanethioate?
The canonical SMILES for S-methyl 3-(4-methylphenyl)-2-[5-methylsulfanyl-2-(trifluoromethyl)phenyl]-3-oxopropanethioate is CSC(=O)C(C(=O)c1ccc(C)cc1)c1cc(SC)ccc1C(F)(F)F.
What is the InChIKey of S-methyl 3-(4-methylphenyl)-2-[5-methylsulfanyl-2-(trifluoromethyl)phenyl]-3-oxopropanethioate?
The InChIKey is BYTMKCYCIOYKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3O2S2/c1-11-4-6-12(7-5-11)17(23)16(18(24)26-3)14-10-13(25-2)8-9-15(14)19(20,21)22/h4-10,16H,1-3H3.
What are the key properties of S-methyl 3-(4-methylphenyl)-2-[5-methylsulfanyl-2-(trifluoromethyl)phenyl]-3-oxopropanethioate?
S-methyl 3-(4-methylphenyl)-2-[5-methylsulfanyl-2-(trifluoromethyl)phenyl]-3-oxopropanethioate has a molecular weight of 398.47 g/mol, XLogP of 5.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 3-(4-methylphenyl)-2-[5-methylsulfanyl-2-(trifluoromethyl)phenyl]-3-oxopropanethioate is sourced from PubChem (CID 73333148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).