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

C15H17NO4S — CID 102197443

IUPACS-[(2R)-2-(3-methylphenyl)-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)propyl] ethanethioate
SMILESCC(=O)SC[C@@H](C(=O)N1CCOC1=O)c1cccc(C)c1
InChIInChI=1S/C15H17NO4S/c1-10-4-3-5-12(8-10)13(9-21-11(2)17)14(18)16-6-7-20-15(16)19/h3-5,8,13H,6-7,9H2,1-2H3/t13-/m1/s1
InChIKeyDYTOLNMVMIAGQA-CYBMUJFWSA-N
MW307.37 g/mol
LogP2.34
Rot. Bonds4

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

S-[(2R)-2-(3-methylphenyl)-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)propyl] ethanethioate (PubChem CID 102197443) has the molecular formula C15H17NO4S and a molecular weight of 307.37 g/mol. Its IUPAC name is S-[(2R)-2-(3-methylphenyl)-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)propyl] ethanethioate.

Molecular Properties

Compound NameS-[(2R)-2-(3-methylphenyl)-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)propyl] ethanethioate
PubChem CID102197443
Molecular FormulaC15H17NO4S
Molecular Weight307.37 g/mol
Exact Mass307.09
IUPAC NameS-[(2R)-2-(3-methylphenyl)-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)propyl] ethanethioate
SMILESCC(=O)SC[C@@H](C(=O)N1CCOC1=O)c1cccc(C)c1
InChIInChI=1S/C15H17NO4S/c1-10-4-3-5-12(8-10)13(9-21-11(2)17)14(18)16-6-7-20-15(16)19/h3-5,8,13H,6-7,9H2,1-2H3/t13-/m1/s1
InChIKeyDYTOLNMVMIAGQA-CYBMUJFWSA-N
XLogP2.34
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-[(2R)-2-benzyl-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)propyl] ethanethioate
CID 102197437
3-[2-(2-fluorophenyl)-3-hydroxypropanoyl]-1,3-oxazolidin-2-one;toluene
CID 156875784
N-(3-methylphenyl)-2-oxo-1,3-oxazolidine-3-carboxamide
CID 71675462
3-(3-hydroxy-2-methyl-3-phenylpropanoyl)-1,3-oxazolidin-2-one
CID 10682057
3-[3-phenyl-2-(4-phenylphenyl)propanoyl]-1,3-oxazolidin-2-one
CID 166438755
3-(2-methylpropanoyl)-1,3-oxazolidin-2-one
CID 10397067
3-[2-(2,6-dimethoxyphenyl)-5-phenylpentanoyl]-1,3-oxazolidin-2-one
CID 162786028
5,5-dimethyl-2-(3-methylphenyl)hexanoic acid
CID 79437191
3-[(3R)-4-methyl-3-phenylpentanoyl]-1,3-oxazolidin-2-one
CID 11139889
4-hydroxy-4-(3-methylphenyl)butan-2-one
CID 14268468
1,5-dibromo-2,4-bis(3-methylphenyl)pentan-3-one
CID 151406599
4-(dimethylamino)-3-(3-methylphenyl)butan-2-one
CID 57465216

Frequently Asked Questions

What is the IUPAC name of S-[(2R)-2-(3-methylphenyl)-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)propyl] ethanethioate?
The IUPAC name of S-[(2R)-2-(3-methylphenyl)-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)propyl] ethanethioate (CID 102197443) is S-[(2R)-2-(3-methylphenyl)-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)propyl] ethanethioate.
What is the SMILES notation for S-[(2R)-2-(3-methylphenyl)-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)propyl] ethanethioate?
The canonical SMILES for S-[(2R)-2-(3-methylphenyl)-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)propyl] ethanethioate is CC(=O)SC[C@@H](C(=O)N1CCOC1=O)c1cccc(C)c1.
What is the InChIKey of S-[(2R)-2-(3-methylphenyl)-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)propyl] ethanethioate?
The InChIKey is DYTOLNMVMIAGQA-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H17NO4S/c1-10-4-3-5-12(8-10)13(9-21-11(2)17)14(18)16-6-7-20-15(16)19/h3-5,8,13H,6-7,9H2,1-2H3/t13-/m1/s1.
What are the key properties of S-[(2R)-2-(3-methylphenyl)-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)propyl] ethanethioate?
S-[(2R)-2-(3-methylphenyl)-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)propyl] ethanethioate has a molecular weight of 307.37 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2R)-2-(3-methylphenyl)-3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)propyl] ethanethioate is sourced from PubChem (CID 102197443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).