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

C13H12F3NO2S — CID 11953670

IUPAC1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3,3,3-trifluoropropan-1-one
SMILESO=C(CC(F)(F)F)N1C(=S)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C13H12F3NO2S/c14-13(15,16)7-11(18)17-10(8-19-12(17)20)6-9-4-2-1-3-5-9/h1-5,10H,6-8H2/t10-/m0/s1
InChIKeyJTABJKAFYSXYSV-JTQLQIEISA-N
MW303.31 g/mol
LogP2.69
Rot. Bonds3

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

1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 11953670) has the molecular formula C13H12F3NO2S and a molecular weight of 303.31 g/mol. Its IUPAC name is 1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3,3,3-trifluoropropan-1-one.

Molecular Properties

Compound Name1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3,3,3-trifluoropropan-1-one
PubChem CID11953670
Molecular FormulaC13H12F3NO2S
Molecular Weight303.31 g/mol
Exact Mass303.05
IUPAC Name1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3,3,3-trifluoropropan-1-one
SMILESO=C(CC(F)(F)F)N1C(=S)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C13H12F3NO2S/c14-13(15,16)7-11(18)17-10(8-19-12(17)20)6-9-4-2-1-3-5-9/h1-5,10H,6-8H2/t10-/m0/s1
InChIKeyJTABJKAFYSXYSV-JTQLQIEISA-N
XLogP2.69
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3,3,3-trifluoropropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3,3,3-trifluoropropan-1-one?
The IUPAC name of 1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3,3,3-trifluoropropan-1-one (CID 11953670) is 1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3,3,3-trifluoropropan-1-one.
What is the SMILES notation for 1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3,3,3-trifluoropropan-1-one?
The canonical SMILES for 1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3,3,3-trifluoropropan-1-one is O=C(CC(F)(F)F)N1C(=S)OC[C@@H]1Cc1ccccc1.
What is the InChIKey of 1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3,3,3-trifluoropropan-1-one?
The InChIKey is JTABJKAFYSXYSV-JTQLQIEISA-N. The full InChI is InChI=1S/C13H12F3NO2S/c14-13(15,16)7-11(18)17-10(8-19-12(17)20)6-9-4-2-1-3-5-9/h1-5,10H,6-8H2/t10-/m0/s1.
What are the key properties of 1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3,3,3-trifluoropropan-1-one?
1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3,3,3-trifluoropropan-1-one has a molecular weight of 303.31 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 11953670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).