S-(2,3,4,5,6-pentafluorophenyl) 3-phenylpropanethioate

C15H9F5OS — CID 11404789

IUPACS-(2,3,4,5,6-pentafluorophenyl) 3-phenylpropanethioate
SMILESO=C(CCc1ccccc1)Sc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C15H9F5OS/c16-10-11(17)13(19)15(14(20)12(10)18)22-9(21)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyCVHCJSQSGBQMJZ-UHFFFAOYSA-N
MW332.29 g/mol
LogP4.63
Rot. Bonds4

About S-(2,3,4,5,6-pentafluorophenyl) 3-phenylpropanethioate

S-(2,3,4,5,6-pentafluorophenyl) 3-phenylpropanethioate (PubChem CID 11404789) has the molecular formula C15H9F5OS and a molecular weight of 332.29 g/mol. Its IUPAC name is S-(2,3,4,5,6-pentafluorophenyl) 3-phenylpropanethioate.

Molecular Properties

Compound NameS-(2,3,4,5,6-pentafluorophenyl) 3-phenylpropanethioate
PubChem CID11404789
Molecular FormulaC15H9F5OS
Molecular Weight332.29 g/mol
Exact Mass332.03
IUPAC NameS-(2,3,4,5,6-pentafluorophenyl) 3-phenylpropanethioate
SMILESO=C(CCc1ccccc1)Sc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C15H9F5OS/c16-10-11(17)13(19)15(14(20)12(10)18)22-9(21)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyCVHCJSQSGBQMJZ-UHFFFAOYSA-N
XLogP4.63
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.29
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

Benzenecarbothioic acid, S-phenyl ester
CID 97117
S-phenyl 4-trifluoromethylbenzothioate
CID 2743715
S-(4-Fluorophenyl) benzothioate
CID 721541
Agn-PC-0ncpep
CID 10912590
S-phenyl cyclohexanecarbothioate
CID 10900146
S-Phenyl phenylethanethioate
CID 562368
S-Phenyl 3-phenylpropanethioate
CID 570502
2-Phenyl-2-phenylsulfanylacetaldehyde
CID 12485685
1-Phenyl-3-phenylsulfanylpropan-2-one
CID 12727405
S-(4-methylphenyl) 4-fluorobenzenecarbothioate
CID 829715
[(Phenylthio)difluoroacetyl]benzene
CID 11149728
1-(4-Fluorophenyl)-3-((4-fluorophenyl)thio)-1-propanone
CID 3654940

Frequently Asked Questions

What is the IUPAC name of S-(2,3,4,5,6-pentafluorophenyl) 3-phenylpropanethioate?
The IUPAC name of S-(2,3,4,5,6-pentafluorophenyl) 3-phenylpropanethioate (CID 11404789) is S-(2,3,4,5,6-pentafluorophenyl) 3-phenylpropanethioate.
What is the SMILES notation for S-(2,3,4,5,6-pentafluorophenyl) 3-phenylpropanethioate?
The canonical SMILES for S-(2,3,4,5,6-pentafluorophenyl) 3-phenylpropanethioate is O=C(CCc1ccccc1)Sc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of S-(2,3,4,5,6-pentafluorophenyl) 3-phenylpropanethioate?
The InChIKey is CVHCJSQSGBQMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F5OS/c16-10-11(17)13(19)15(14(20)12(10)18)22-9(21)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2.
What are the key properties of S-(2,3,4,5,6-pentafluorophenyl) 3-phenylpropanethioate?
S-(2,3,4,5,6-pentafluorophenyl) 3-phenylpropanethioate has a molecular weight of 332.29 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2,3,4,5,6-pentafluorophenyl) 3-phenylpropanethioate is sourced from PubChem (CID 11404789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).