S-[(2S,4R)-2-[2-[2-[(4-fluorophenyl)methyl]phenyl]ethenyl]-6-oxooxan-4-yl] ethanethioate

C22H21FO3S — CID 57164008

IUPACS-[(2S,4R)-2-[2-[2-[(4-fluorophenyl)methyl]phenyl]ethenyl]-6-oxooxan-4-yl] ethanethioate
SMILESCC(=O)S[C@H]1CC(=O)O[C@H](C=Cc2ccccc2Cc2ccc(F)cc2)C1
InChIInChI=1S/C22H21FO3S/c1-15(24)27-21-13-20(26-22(25)14-21)11-8-17-4-2-3-5-18(17)12-16-6-9-19(23)10-7-16/h2-11,20-21H,12-14H2,1H3/t20-,21-/m1/s1
InChIKeyNZUSBHUXACBJLU-NHCUHLMSSA-N
MW384.47 g/mol
LogP4.78
Rot. Bonds5

About S-[(2S,4R)-2-[2-[2-[(4-fluorophenyl)methyl]phenyl]ethenyl]-6-oxooxan-4-yl] ethanethioate

S-[(2S,4R)-2-[2-[2-[(4-fluorophenyl)methyl]phenyl]ethenyl]-6-oxooxan-4-yl] ethanethioate (PubChem CID 57164008) has the molecular formula C22H21FO3S and a molecular weight of 384.47 g/mol. Its IUPAC name is S-[(2S,4R)-2-[2-[2-[(4-fluorophenyl)methyl]phenyl]ethenyl]-6-oxooxan-4-yl] ethanethioate.

Molecular Properties

Compound NameS-[(2S,4R)-2-[2-[2-[(4-fluorophenyl)methyl]phenyl]ethenyl]-6-oxooxan-4-yl] ethanethioate
PubChem CID57164008
Molecular FormulaC22H21FO3S
Molecular Weight384.47 g/mol
Exact Mass384.12
IUPAC NameS-[(2S,4R)-2-[2-[2-[(4-fluorophenyl)methyl]phenyl]ethenyl]-6-oxooxan-4-yl] ethanethioate
SMILESCC(=O)S[C@H]1CC(=O)O[C@H](C=Cc2ccccc2Cc2ccc(F)cc2)C1
InChIInChI=1S/C22H21FO3S/c1-15(24)27-21-13-20(26-22(25)14-21)11-8-17-4-2-3-5-18(17)12-16-6-9-19(23)10-7-16/h2-11,20-21H,12-14H2,1H3/t20-,21-/m1/s1
InChIKeyNZUSBHUXACBJLU-NHCUHLMSSA-N
XLogP4.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4R,6S)-6-[(E)-2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-4-methoxyoxan-2-one
CID 73354437
(4S,5R,6S)-4-(4-methylphenyl)sulfanyl-6-[(E)-2-phenylethenyl]-5-(trifluoromethyl)oxan-2-one
CID 102101244
4-(4-Fluorophenyl)-2,5-dihydro 2-isopropyl-5-phenyl-3-thiophenecarboxylic acid, ethyl ester
CID 10714229
Diphenylmethyl 2-acetylthio-3-(4-fluorophenyl)propionate
CID 22902069
S-[(2S,4R)-2-[(E)-2-[2-[(4-fluorophenyl)methyl]phenyl]ethenyl]-6-oxooxan-4-yl] ethanethioate
CID 88492089
5-[(E)-2-[8-(4-fluoro-3-methylphenyl)-10,10-dimethyl-1,5-dithiaspiro[5.5]undec-8-en-9-yl]ethenyl]-6-oxaspiro[2.5]octan-7-one
CID 141781477
Ethyl 7-fluoro-1-phenylsulfanyl-3,4-dihydronaphthalene-2-carboxylate
CID 146181571
(3R,4S)-4-ethylsulfanyl-3-phenyl-3,4-dihydroisochromen-1-one
CID 164670091
Ethyl 4-(2-fluorophenyl)-5-phenyl-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate
CID 10642915
Ethyl 4-(3-fluorophenyl)-5-phenyl-2-propan-2-yl-2,5-dihydrothiophene-3-carboxylate
CID 10690538
(2,6-Diphenylthian-4-yl) dodecanoate
CID 19877235
[(2S,6R)-2,6-diphenylthian-4-yl] dodecanoate
CID 53842965

Frequently Asked Questions

What is the IUPAC name of S-[(2S,4R)-2-[2-[2-[(4-fluorophenyl)methyl]phenyl]ethenyl]-6-oxooxan-4-yl] ethanethioate?
The IUPAC name of S-[(2S,4R)-2-[2-[2-[(4-fluorophenyl)methyl]phenyl]ethenyl]-6-oxooxan-4-yl] ethanethioate (CID 57164008) is S-[(2S,4R)-2-[2-[2-[(4-fluorophenyl)methyl]phenyl]ethenyl]-6-oxooxan-4-yl] ethanethioate.
What is the SMILES notation for S-[(2S,4R)-2-[2-[2-[(4-fluorophenyl)methyl]phenyl]ethenyl]-6-oxooxan-4-yl] ethanethioate?
The canonical SMILES for S-[(2S,4R)-2-[2-[2-[(4-fluorophenyl)methyl]phenyl]ethenyl]-6-oxooxan-4-yl] ethanethioate is CC(=O)S[C@H]1CC(=O)O[C@H](C=Cc2ccccc2Cc2ccc(F)cc2)C1.
What is the InChIKey of S-[(2S,4R)-2-[2-[2-[(4-fluorophenyl)methyl]phenyl]ethenyl]-6-oxooxan-4-yl] ethanethioate?
The InChIKey is NZUSBHUXACBJLU-NHCUHLMSSA-N. The full InChI is InChI=1S/C22H21FO3S/c1-15(24)27-21-13-20(26-22(25)14-21)11-8-17-4-2-3-5-18(17)12-16-6-9-19(23)10-7-16/h2-11,20-21H,12-14H2,1H3/t20-,21-/m1/s1.
What are the key properties of S-[(2S,4R)-2-[2-[2-[(4-fluorophenyl)methyl]phenyl]ethenyl]-6-oxooxan-4-yl] ethanethioate?
S-[(2S,4R)-2-[2-[2-[(4-fluorophenyl)methyl]phenyl]ethenyl]-6-oxooxan-4-yl] ethanethioate has a molecular weight of 384.47 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2S,4R)-2-[2-[2-[(4-fluorophenyl)methyl]phenyl]ethenyl]-6-oxooxan-4-yl] ethanethioate is sourced from PubChem (CID 57164008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).