S-(1-amino-1-oxo-3-phenylpropan-2-yl) ethanethioate

C11H13NO2S — CID 22238786

IUPACS-(1-amino-1-oxo-3-phenylpropan-2-yl) ethanethioate
SMILESCC(=O)SC(Cc1ccccc1)C(N)=O
InChIInChI=1S/C11H13NO2S/c1-8(13)15-10(11(12)14)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H2,12,14)
InChIKeyOMRZYERWMDQKDL-UHFFFAOYSA-N
MW223.30 g/mol
LogP1.36
Rot. Bonds4

About S-(1-amino-1-oxo-3-phenylpropan-2-yl) ethanethioate

S-(1-amino-1-oxo-3-phenylpropan-2-yl) ethanethioate (PubChem CID 22238786) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is S-(1-amino-1-oxo-3-phenylpropan-2-yl) ethanethioate.

Molecular Properties

Compound NameS-(1-amino-1-oxo-3-phenylpropan-2-yl) ethanethioate
PubChem CID22238786
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC NameS-(1-amino-1-oxo-3-phenylpropan-2-yl) ethanethioate
SMILESCC(=O)SC(Cc1ccccc1)C(N)=O
InChIInChI=1S/C11H13NO2S/c1-8(13)15-10(11(12)14)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H2,12,14)
InChIKeyOMRZYERWMDQKDL-UHFFFAOYSA-N
XLogP1.36
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(1-amino-1-oxo-3-phenylpropan-2-yl) ethanethioate?
The IUPAC name of S-(1-amino-1-oxo-3-phenylpropan-2-yl) ethanethioate (CID 22238786) is S-(1-amino-1-oxo-3-phenylpropan-2-yl) ethanethioate.
What is the SMILES notation for S-(1-amino-1-oxo-3-phenylpropan-2-yl) ethanethioate?
The canonical SMILES for S-(1-amino-1-oxo-3-phenylpropan-2-yl) ethanethioate is CC(=O)SC(Cc1ccccc1)C(N)=O.
What is the InChIKey of S-(1-amino-1-oxo-3-phenylpropan-2-yl) ethanethioate?
The InChIKey is OMRZYERWMDQKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S/c1-8(13)15-10(11(12)14)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H2,12,14).
What are the key properties of S-(1-amino-1-oxo-3-phenylpropan-2-yl) ethanethioate?
S-(1-amino-1-oxo-3-phenylpropan-2-yl) ethanethioate has a molecular weight of 223.30 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(1-amino-1-oxo-3-phenylpropan-2-yl) ethanethioate is sourced from PubChem (CID 22238786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).