(2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2,4-dimethylpentan-1-one

C17H23NO3S — CID 15320266

IUPAC(2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2,4-dimethylpentan-1-one
SMILESCC(C)[C@@H](O)[C@H](C)C(=O)N1C(=S)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C17H23NO3S/c1-11(2)15(19)12(3)16(20)18-14(10-21-17(18)22)9-13-7-5-4-6-8-13/h4-8,11-12,14-15,19H,9-10H2,1-3H3/t12-,14-,15+/m0/s1
InChIKeyXBEJTAVCKNXXTD-AEGPPILISA-N
MW321.44 g/mol
LogP2.39
Rot. Bonds5

About (2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2,4-dimethylpentan-1-one

(2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2,4-dimethylpentan-1-one (PubChem CID 15320266) has the molecular formula C17H23NO3S and a molecular weight of 321.44 g/mol. Its IUPAC name is (2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2,4-dimethylpentan-1-one.

Molecular Properties

Compound Name(2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2,4-dimethylpentan-1-one
PubChem CID15320266
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC Name(2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2,4-dimethylpentan-1-one
SMILESCC(C)[C@@H](O)[C@H](C)C(=O)N1C(=S)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C17H23NO3S/c1-11(2)15(19)12(3)16(20)18-14(10-21-17(18)22)9-13-7-5-4-6-8-13/h4-8,11-12,14-15,19H,9-10H2,1-3H3/t12-,14-,15+/m0/s1
InChIKeyXBEJTAVCKNXXTD-AEGPPILISA-N
XLogP2.39
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S)-3-[(2S,3S)-4-benzyl-3-hydroxy-2-methylpent-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 49846980
(4R)-4-benzyl-3-[(2R,3R,4S,6S)-3,7-dihydroxy-4-methoxy-2,6-dimethylheptanoyl]-1,3-oxazolidin-2-one
CID 137646396
(4S)-4-benzyl-3-[(2S,3S)-3-hydroxy-2-methyl-4-methylidenenonanoyl]-1,3-oxazolidin-2-one
CID 49846983
(4S)-4-benzyl-3-[(2R,3S)-3-hydroxy-2-methyl-4-methylidenenonanoyl]-1,3-oxazolidin-2-one
CID 49847056
1-[(2S,4R)-4-hydroxy-2-phenylpyrrolidin-1-yl]-2,2-dimethylbutan-1-one
CID 121446477
1-[(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-2-methoxyethanone
CID 97384186
[(2S,3S)-2-benzyl-3-hydroxypyrrolidin-1-yl]-cyclopropylmethanone
CID 97391952
[(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-(oxan-4-yl)methanone
CID 97470119
1-[(2S,3S)-2-benzyl-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 97470438
[(2S,3R)-2-benzyl-3-hydroxypyrrolidin-1-yl]-(oxolan-3-yl)methanone
CID 118739676
(R)-4-benzyl-3-((S)-2-methylpent-4-enoyl)oxazolidin-2-one
CID 9970521
(4S)-4-benzyl-3-[(2S)-2-methylpent-4-enoyl]-1,3-oxazolidin-2-one
CID 11033035

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2,4-dimethylpentan-1-one?
The IUPAC name of (2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2,4-dimethylpentan-1-one (CID 15320266) is (2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2,4-dimethylpentan-1-one.
What is the SMILES notation for (2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2,4-dimethylpentan-1-one?
The canonical SMILES for (2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2,4-dimethylpentan-1-one is CC(C)[C@@H](O)[C@H](C)C(=O)N1C(=S)OC[C@@H]1Cc1ccccc1.
What is the InChIKey of (2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2,4-dimethylpentan-1-one?
The InChIKey is XBEJTAVCKNXXTD-AEGPPILISA-N. The full InChI is InChI=1S/C17H23NO3S/c1-11(2)15(19)12(3)16(20)18-14(10-21-17(18)22)9-13-7-5-4-6-8-13/h4-8,11-12,14-15,19H,9-10H2,1-3H3/t12-,14-,15+/m0/s1.
What are the key properties of (2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2,4-dimethylpentan-1-one?
(2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2,4-dimethylpentan-1-one has a molecular weight of 321.44 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2,4-dimethylpentan-1-one is sourced from PubChem (CID 15320266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).