S-(2-benzyl-3-oxo-4-phenylbutyl) ethanethioate

C19H20O2S — CID 90813555

IUPACS-(2-benzyl-3-oxo-4-phenylbutyl) ethanethioate
SMILESCC(=O)SCC(Cc1ccccc1)C(=O)Cc1ccccc1
InChIInChI=1S/C19H20O2S/c1-15(20)22-14-18(12-16-8-4-2-5-9-16)19(21)13-17-10-6-3-7-11-17/h2-11,18H,12-14H2,1H3
InChIKeyLUUIZXBZOBVYMO-UHFFFAOYSA-N
MW312.43 g/mol
LogP3.94
Rot. Bonds7

About S-(2-benzyl-3-oxo-4-phenylbutyl) ethanethioate

S-(2-benzyl-3-oxo-4-phenylbutyl) ethanethioate (PubChem CID 90813555) has the molecular formula C19H20O2S and a molecular weight of 312.43 g/mol. Its IUPAC name is S-(2-benzyl-3-oxo-4-phenylbutyl) ethanethioate.

Molecular Properties

Compound NameS-(2-benzyl-3-oxo-4-phenylbutyl) ethanethioate
PubChem CID90813555
Molecular FormulaC19H20O2S
Molecular Weight312.43 g/mol
Exact Mass312.12
IUPAC NameS-(2-benzyl-3-oxo-4-phenylbutyl) ethanethioate
SMILESCC(=O)SCC(Cc1ccccc1)C(=O)Cc1ccccc1
InChIInChI=1S/C19H20O2S/c1-15(20)22-14-18(12-16-8-4-2-5-9-16)19(21)13-17-10-6-3-7-11-17/h2-11,18H,12-14H2,1H3
InChIKeyLUUIZXBZOBVYMO-UHFFFAOYSA-N
XLogP3.94
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.43
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(acetylsulfanylmethyl)-3-(4-methylphenyl)propanoic acid
CID 129362856
5-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]pentanoic acid
CID 18984331
2-[[(2S)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]ethanesulfonic acid
CID 15120658
[2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]phenyl]methyl acetate
CID 142784837
(2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3,3-diphenylpropanoic acid
CID 87951997
3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]propane-1-sulfonic acid
CID 15120666
S-[(2R)-2-benzyl-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)propyl] ethanethioate
CID 102197437
(2R)-2-(acetylsulfanylmethyl)-3-[4-(dimethylamino)phenyl]propanoic acid
CID 129363581
3-amino-1,4-diphenylbutan-2-one
CID 20792391
2-(acetylsulfanylmethyl)-3-(2-fluorophenyl)propanoic acid
CID 19604203
(2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-4-anilinopentanedioic acid
CID 18645306
(2R)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-(methylsulfanylmethylsulfanyl)propanoic acid
CID 88519225

Frequently Asked Questions

What is the IUPAC name of S-(2-benzyl-3-oxo-4-phenylbutyl) ethanethioate?
The IUPAC name of S-(2-benzyl-3-oxo-4-phenylbutyl) ethanethioate (CID 90813555) is S-(2-benzyl-3-oxo-4-phenylbutyl) ethanethioate.
What is the SMILES notation for S-(2-benzyl-3-oxo-4-phenylbutyl) ethanethioate?
The canonical SMILES for S-(2-benzyl-3-oxo-4-phenylbutyl) ethanethioate is CC(=O)SCC(Cc1ccccc1)C(=O)Cc1ccccc1.
What is the InChIKey of S-(2-benzyl-3-oxo-4-phenylbutyl) ethanethioate?
The InChIKey is LUUIZXBZOBVYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O2S/c1-15(20)22-14-18(12-16-8-4-2-5-9-16)19(21)13-17-10-6-3-7-11-17/h2-11,18H,12-14H2,1H3.
What are the key properties of S-(2-benzyl-3-oxo-4-phenylbutyl) ethanethioate?
S-(2-benzyl-3-oxo-4-phenylbutyl) ethanethioate has a molecular weight of 312.43 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-benzyl-3-oxo-4-phenylbutyl) ethanethioate is sourced from PubChem (CID 90813555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).