S-[(2R)-2-benzyl-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)propyl] ethanethioate

C15H17NO4S — CID 102197437

IUPACS-[(2R)-2-benzyl-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)propyl] ethanethioate
SMILESCC(=O)SC[C@H](Cc1ccccc1)C(=O)N1CCOC1=O
InChIInChI=1S/C15H17NO4S/c1-11(17)21-10-13(9-12-5-3-2-4-6-12)14(18)16-7-8-20-15(16)19/h2-6,13H,7-10H2,1H3/t13-/m0/s1
InChIKeyRZLCELNLWPQWJE-ZDUSSCGKSA-N
MW307.37 g/mol
LogP2.10
Rot. Bonds5

About S-[(2R)-2-benzyl-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)propyl] ethanethioate

S-[(2R)-2-benzyl-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)propyl] ethanethioate (PubChem CID 102197437) has the molecular formula C15H17NO4S and a molecular weight of 307.37 g/mol. Its IUPAC name is S-[(2R)-2-benzyl-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)propyl] ethanethioate.

Molecular Properties

Compound NameS-[(2R)-2-benzyl-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)propyl] ethanethioate
PubChem CID102197437
Molecular FormulaC15H17NO4S
Molecular Weight307.37 g/mol
Exact Mass307.09
IUPAC NameS-[(2R)-2-benzyl-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)propyl] ethanethioate
SMILESCC(=O)SC[C@H](Cc1ccccc1)C(=O)N1CCOC1=O
InChIInChI=1S/C15H17NO4S/c1-11(17)21-10-13(9-12-5-3-2-4-6-12)14(18)16-7-8-20-15(16)19/h2-6,13H,7-10H2,1H3/t13-/m0/s1
InChIKeyRZLCELNLWPQWJE-ZDUSSCGKSA-N
XLogP2.10
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze S-[(2R)-2-benzyl-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)propyl] ethanethioate with MolForge

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Related Compounds

S-[(2R)-2-(3-methylphenyl)-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)propyl] ethanethioate
CID 102197443
S-(2-benzyl-3-oxo-4-phenylbutyl) ethanethioate
CID 90813555
3-[3-phenyl-2-(4-phenylphenyl)propanoyl]-1,3-oxazolidin-2-one
CID 166438755
(4S)-3-[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 18397279
[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl] 2-oxo-1,3-oxazolidine-3-carboxylate
CID 18638958
3-(2-methyl-4-phenylmethoxybutanoyl)-1,3-oxazolidin-2-one
CID 137468469
dibenzyl 2-[(2S)-2-(2-oxo-1,3-oxazolidine-3-carbonyl)-5-phenylpent-4-ynyl]propanedioate
CID 134943425
3-(3-hydroxy-2-methyl-3-phenylpropanoyl)-1,3-oxazolidin-2-one
CID 10682057
3-[(3R)-4-methyl-3-phenylpentanoyl]-1,3-oxazolidin-2-one
CID 11139889
benzyl N-[(1R,2R)-3-oxo-2-(2-oxo-1,3-oxazolidine-3-carbonyl)-1-phenylbutyl]carbamate
CID 139117529
5-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]pentanoic acid
CID 18984331
2-[[(2S)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]ethanesulfonic acid
CID 15120658

Frequently Asked Questions

What is the IUPAC name of S-[(2R)-2-benzyl-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)propyl] ethanethioate?
The IUPAC name of S-[(2R)-2-benzyl-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)propyl] ethanethioate (CID 102197437) is S-[(2R)-2-benzyl-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)propyl] ethanethioate.
What is the SMILES notation for S-[(2R)-2-benzyl-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)propyl] ethanethioate?
The canonical SMILES for S-[(2R)-2-benzyl-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)propyl] ethanethioate is CC(=O)SC[C@H](Cc1ccccc1)C(=O)N1CCOC1=O.
What is the InChIKey of S-[(2R)-2-benzyl-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)propyl] ethanethioate?
The InChIKey is RZLCELNLWPQWJE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H17NO4S/c1-11(17)21-10-13(9-12-5-3-2-4-6-12)14(18)16-7-8-20-15(16)19/h2-6,13H,7-10H2,1H3/t13-/m0/s1.
What are the key properties of S-[(2R)-2-benzyl-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)propyl] ethanethioate?
S-[(2R)-2-benzyl-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)propyl] ethanethioate has a molecular weight of 307.37 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2R)-2-benzyl-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)propyl] ethanethioate is sourced from PubChem (CID 102197437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).