S-[3-oxo-3-[[(1R)-1-phenylethyl]amino]propyl] ethanethioate

C13H17NO2S — CID 54240548

IUPACS-[3-oxo-3-[[(1R)-1-phenylethyl]amino]propyl] ethanethioate
SMILESCC(=O)SCCC(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C13H17NO2S/c1-10(12-6-4-3-5-7-12)14-13(16)8-9-17-11(2)15/h3-7,10H,8-9H2,1-2H3,(H,14,16)/t10-/m1/s1
InChIKeyQPROZDQNPZCJSG-SNVBAGLBSA-N
MW251.35 g/mol
LogP2.53
Rot. Bonds5

About S-[3-oxo-3-[[(1R)-1-phenylethyl]amino]propyl] ethanethioate

S-[3-oxo-3-[[(1R)-1-phenylethyl]amino]propyl] ethanethioate (PubChem CID 54240548) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is S-[3-oxo-3-[[(1R)-1-phenylethyl]amino]propyl] ethanethioate.

Molecular Properties

Compound NameS-[3-oxo-3-[[(1R)-1-phenylethyl]amino]propyl] ethanethioate
PubChem CID54240548
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC NameS-[3-oxo-3-[[(1R)-1-phenylethyl]amino]propyl] ethanethioate
SMILESCC(=O)SCCC(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C13H17NO2S/c1-10(12-6-4-3-5-7-12)14-13(16)8-9-17-11(2)15/h3-7,10H,8-9H2,1-2H3,(H,14,16)/t10-/m1/s1
InChIKeyQPROZDQNPZCJSG-SNVBAGLBSA-N
XLogP2.53
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-(1-phenylethyl)propanamide
CID 16784228
N,N'-bis[(1S)-1-phenylethyl]pentadecanediamide
CID 102132499
N-[(1R)-1-phenylethyl]-3-pyridin-2-ylsulfanylpropanamide
CID 95139924
3-(3,4-dimethylphenyl)sulfanyl-N-[(1R)-1-phenylethyl]propanamide
CID 8573456
3-(4-methoxyphenyl)sulfanyl-N-[(1S)-1-phenylethyl]propanamide
CID 34317979
3-[4-[1-[3-oxo-3-[[(1R)-1-phenylethyl]amino]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-N-[(1S)-1-phenylethyl]propanamide
CID 102572989
N-[(1S)-1-phenylethyl]decanamide
CID 98131360
N-[(1R)-1-phenylethyl]-2-sulfanylacetamide
CID 130013972
N-[(1R)-1-phenylethyl]-2-[[(1R)-1-phenylethyl]amino]acetamide
CID 7046108
2-amino-N-(1-phenylethyl)acetamide
CID 10631169
2-fluoro-N-(1-phenylethyl)acetamide
CID 10329953
N-(1-phenylethyl)-2-phenylsulfanylacetamide
CID 2889950

Frequently Asked Questions

What is the IUPAC name of S-[3-oxo-3-[[(1R)-1-phenylethyl]amino]propyl] ethanethioate?
The IUPAC name of S-[3-oxo-3-[[(1R)-1-phenylethyl]amino]propyl] ethanethioate (CID 54240548) is S-[3-oxo-3-[[(1R)-1-phenylethyl]amino]propyl] ethanethioate.
What is the SMILES notation for S-[3-oxo-3-[[(1R)-1-phenylethyl]amino]propyl] ethanethioate?
The canonical SMILES for S-[3-oxo-3-[[(1R)-1-phenylethyl]amino]propyl] ethanethioate is CC(=O)SCCC(=O)N[C@H](C)c1ccccc1.
What is the InChIKey of S-[3-oxo-3-[[(1R)-1-phenylethyl]amino]propyl] ethanethioate?
The InChIKey is QPROZDQNPZCJSG-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-10(12-6-4-3-5-7-12)14-13(16)8-9-17-11(2)15/h3-7,10H,8-9H2,1-2H3,(H,14,16)/t10-/m1/s1.
What are the key properties of S-[3-oxo-3-[[(1R)-1-phenylethyl]amino]propyl] ethanethioate?
S-[3-oxo-3-[[(1R)-1-phenylethyl]amino]propyl] ethanethioate has a molecular weight of 251.35 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-oxo-3-[[(1R)-1-phenylethyl]amino]propyl] ethanethioate is sourced from PubChem (CID 54240548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).