S-[2-oxo-2-(1-phenylethylamino)ethyl] benzenecarbothioate

C17H17NO2S — CID 2856847

IUPACS-[2-oxo-2-(1-phenylethylamino)ethyl] benzenecarbothioate
SMILESCC(NC(=O)CSC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C17H17NO2S/c1-13(14-8-4-2-5-9-14)18-16(19)12-21-17(20)15-10-6-3-7-11-15/h2-11,13H,12H2,1H3,(H,18,19)
InChIKeyNYTPJIOIBBIUIK-UHFFFAOYSA-N
MW299.39 g/mol
LogP3.44
Rot. Bonds5

About S-[2-oxo-2-(1-phenylethylamino)ethyl] benzenecarbothioate

S-[2-oxo-2-(1-phenylethylamino)ethyl] benzenecarbothioate (PubChem CID 2856847) has the molecular formula C17H17NO2S and a molecular weight of 299.39 g/mol. Its IUPAC name is S-[2-oxo-2-(1-phenylethylamino)ethyl] benzenecarbothioate.

Molecular Properties

Compound NameS-[2-oxo-2-(1-phenylethylamino)ethyl] benzenecarbothioate
PubChem CID2856847
Molecular FormulaC17H17NO2S
Molecular Weight299.39 g/mol
Exact Mass299.10
IUPAC NameS-[2-oxo-2-(1-phenylethylamino)ethyl] benzenecarbothioate
SMILESCC(NC(=O)CSC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C17H17NO2S/c1-13(14-8-4-2-5-9-14)18-16(19)12-21-17(20)15-10-6-3-7-11-15/h2-11,13H,12H2,1H3,(H,18,19)
InChIKeyNYTPJIOIBBIUIK-UHFFFAOYSA-N
XLogP3.44
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 53.44
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-[2-oxo-2-(1-phenylethylamino)ethyl] benzenecarbothioate?
The IUPAC name of S-[2-oxo-2-(1-phenylethylamino)ethyl] benzenecarbothioate (CID 2856847) is S-[2-oxo-2-(1-phenylethylamino)ethyl] benzenecarbothioate.
What is the SMILES notation for S-[2-oxo-2-(1-phenylethylamino)ethyl] benzenecarbothioate?
The canonical SMILES for S-[2-oxo-2-(1-phenylethylamino)ethyl] benzenecarbothioate is CC(NC(=O)CSC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of S-[2-oxo-2-(1-phenylethylamino)ethyl] benzenecarbothioate?
The InChIKey is NYTPJIOIBBIUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2S/c1-13(14-8-4-2-5-9-14)18-16(19)12-21-17(20)15-10-6-3-7-11-15/h2-11,13H,12H2,1H3,(H,18,19).
What are the key properties of S-[2-oxo-2-(1-phenylethylamino)ethyl] benzenecarbothioate?
S-[2-oxo-2-(1-phenylethylamino)ethyl] benzenecarbothioate has a molecular weight of 299.39 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-oxo-2-(1-phenylethylamino)ethyl] benzenecarbothioate is sourced from PubChem (CID 2856847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).