S-(4-methylphenyl) (4R,5S)-5-methyl-2-oxo-1,3-oxazolidine-4-carbothioate

C12H13NO3S — CID 101446378

IUPACS-(4-methylphenyl) (4R,5S)-5-methyl-2-oxo-1,3-oxazolidine-4-carbothioate
SMILESCc1ccc(SC(=O)[C@@H]2NC(=O)O[C@H]2C)cc1
InChIInChI=1S/C12H13NO3S/c1-7-3-5-9(6-4-7)17-11(14)10-8(2)16-12(15)13-10/h3-6,8,10H,1-2H3,(H,13,15)/t8-,10+/m0/s1
InChIKeyGBGDUSFEPGEUTC-WCBMZHEXSA-N
MW251.31 g/mol
LogP2.11
Rot. Bonds2

About S-(4-methylphenyl) (4R,5S)-5-methyl-2-oxo-1,3-oxazolidine-4-carbothioate

S-(4-methylphenyl) (4R,5S)-5-methyl-2-oxo-1,3-oxazolidine-4-carbothioate (PubChem CID 101446378) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is S-(4-methylphenyl) (4R,5S)-5-methyl-2-oxo-1,3-oxazolidine-4-carbothioate.

Molecular Properties

Compound NameS-(4-methylphenyl) (4R,5S)-5-methyl-2-oxo-1,3-oxazolidine-4-carbothioate
PubChem CID101446378
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC NameS-(4-methylphenyl) (4R,5S)-5-methyl-2-oxo-1,3-oxazolidine-4-carbothioate
SMILESCc1ccc(SC(=O)[C@@H]2NC(=O)O[C@H]2C)cc1
InChIInChI=1S/C12H13NO3S/c1-7-3-5-9(6-4-7)17-11(14)10-8(2)16-12(15)13-10/h3-6,8,10H,1-2H3,(H,13,15)/t8-,10+/m0/s1
InChIKeyGBGDUSFEPGEUTC-WCBMZHEXSA-N
XLogP2.11
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S,5S)-5-methyl-2-oxo-1,3-oxazolidine-4-carboxylic acid
CID 10290857
benzyl (4S,5S)-5-methyl-4-(4-methylphenyl)sulfanylcarbonyl-2-oxoimidazolidine-1-carboxylate
CID 12041292
2-(4-methylphenyl)sulfanylcyclobutane-1-carboxylic acid
CID 80997112
(4S,5R)-5-methyl-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(4S,5R)-5-methyl-2-oxo-1,3-oxazolidine-4-carbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-1,3-oxazolidin-2-one
CID 67146327
5-methyl-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,3-oxazolidin-2-one
CID 126840269
(4S,5S)-4-methyl-5-(4-methylsulfanylphenyl)-1,3-oxazolidin-2-one
CID 59786579
3-ethyl-4-(4-methylphenyl)sulfanylazetidin-2-one
CID 154224083
S-(4-methylphenyl) 2,2,2-trichloroethanethioate
CID 14947453
(2R,3S,4S)-3-(carboxymethyl)-4-(4-methylphenyl)sulfanylpyrrolidine-2-carboxylic acid
CID 23660500
(4S)-4-methyl-5-phenylsulfanyl-1,3-oxazolidin-2-one
CID 131075728
(4S,5S)-4-methyl-5-phenylsulfanyl-1,3-oxazolidin-2-one
CID 14237750
2-(4-methylphenyl)sulfanylcyclopropane-1-carboxylic acid
CID 117033537

Frequently Asked Questions

What is the IUPAC name of S-(4-methylphenyl) (4R,5S)-5-methyl-2-oxo-1,3-oxazolidine-4-carbothioate?
The IUPAC name of S-(4-methylphenyl) (4R,5S)-5-methyl-2-oxo-1,3-oxazolidine-4-carbothioate (CID 101446378) is S-(4-methylphenyl) (4R,5S)-5-methyl-2-oxo-1,3-oxazolidine-4-carbothioate.
What is the SMILES notation for S-(4-methylphenyl) (4R,5S)-5-methyl-2-oxo-1,3-oxazolidine-4-carbothioate?
The canonical SMILES for S-(4-methylphenyl) (4R,5S)-5-methyl-2-oxo-1,3-oxazolidine-4-carbothioate is Cc1ccc(SC(=O)[C@@H]2NC(=O)O[C@H]2C)cc1.
What is the InChIKey of S-(4-methylphenyl) (4R,5S)-5-methyl-2-oxo-1,3-oxazolidine-4-carbothioate?
The InChIKey is GBGDUSFEPGEUTC-WCBMZHEXSA-N. The full InChI is InChI=1S/C12H13NO3S/c1-7-3-5-9(6-4-7)17-11(14)10-8(2)16-12(15)13-10/h3-6,8,10H,1-2H3,(H,13,15)/t8-,10+/m0/s1.
What are the key properties of S-(4-methylphenyl) (4R,5S)-5-methyl-2-oxo-1,3-oxazolidine-4-carbothioate?
S-(4-methylphenyl) (4R,5S)-5-methyl-2-oxo-1,3-oxazolidine-4-carbothioate has a molecular weight of 251.31 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-methylphenyl) (4R,5S)-5-methyl-2-oxo-1,3-oxazolidine-4-carbothioate is sourced from PubChem (CID 101446378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).