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

C13H15NO2S — CID 640414

IUPAC1-[(4R)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]propan-1-one
SMILESCCC(=O)N1C(=S)OC[C@H]1Cc1ccccc1
InChIInChI=1S/C13H15NO2S/c1-2-12(15)14-11(9-16-13(14)17)8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3/t11-/m1/s1
InChIKeyRMIDPJIHKSUBCO-LLVKDONJSA-N
MW249.34 g/mol
LogP2.15
Rot. Bonds3

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

1-[(4R)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]propan-1-one (PubChem CID 640414) has the molecular formula C13H15NO2S and a molecular weight of 249.34 g/mol. Its IUPAC name is 1-[(4R)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[(4R)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]propan-1-one
PubChem CID640414
Molecular FormulaC13H15NO2S
Molecular Weight249.34 g/mol
Exact Mass249.08
IUPAC Name1-[(4R)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]propan-1-one
SMILESCCC(=O)N1C(=S)OC[C@H]1Cc1ccccc1
InChIInChI=1S/C13H15NO2S/c1-2-12(15)14-11(9-16-13(14)17)8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3/t11-/m1/s1
InChIKeyRMIDPJIHKSUBCO-LLVKDONJSA-N
XLogP2.15
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]propan-1-one?
The IUPAC name of 1-[(4R)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]propan-1-one (CID 640414) is 1-[(4R)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]propan-1-one.
What is the SMILES notation for 1-[(4R)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]propan-1-one?
The canonical SMILES for 1-[(4R)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]propan-1-one is CCC(=O)N1C(=S)OC[C@H]1Cc1ccccc1.
What is the InChIKey of 1-[(4R)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]propan-1-one?
The InChIKey is RMIDPJIHKSUBCO-LLVKDONJSA-N. The full InChI is InChI=1S/C13H15NO2S/c1-2-12(15)14-11(9-16-13(14)17)8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3/t11-/m1/s1.
What are the key properties of 1-[(4R)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]propan-1-one?
1-[(4R)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]propan-1-one has a molecular weight of 249.34 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]propan-1-one is sourced from PubChem (CID 640414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).