S-(2-anilino-2-oxoethyl) ethanethioate

C10H11NO2S — CID 54462547

IUPACS-(2-anilino-2-oxoethyl) ethanethioate
SMILESCC(=O)SCC(=O)Nc1ccccc1
InChIInChI=1S/C10H11NO2S/c1-8(12)14-7-10(13)11-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,11,13)
InChIKeyXCPPBDAMXRLGKI-UHFFFAOYSA-N
MW209.27 g/mol
LogP1.90
Rot. Bonds3

About S-(2-anilino-2-oxoethyl) ethanethioate

S-(2-anilino-2-oxoethyl) ethanethioate (PubChem CID 54462547) has the molecular formula C10H11NO2S and a molecular weight of 209.27 g/mol. Its IUPAC name is S-(2-anilino-2-oxoethyl) ethanethioate.

Molecular Properties

Compound NameS-(2-anilino-2-oxoethyl) ethanethioate
PubChem CID54462547
Molecular FormulaC10H11NO2S
Molecular Weight209.27 g/mol
Exact Mass209.05
IUPAC NameS-(2-anilino-2-oxoethyl) ethanethioate
SMILESCC(=O)SCC(=O)Nc1ccccc1
InChIInChI=1S/C10H11NO2S/c1-8(12)14-7-10(13)11-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,11,13)
InChIKeyXCPPBDAMXRLGKI-UHFFFAOYSA-N
XLogP1.90
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 51.90
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

S-[2-[(6-anilino-6-oxohexyl)amino]-2-oxoethyl] ethanethioate
CID 11370695
2-methoxysulfanyl-N-phenylacetamide
CID 67646949
3-oxo-N-phenylbutanamide
CID 161275903
acetic acid;3-oxo-N-phenylbutanamide
CID 160598921
2-(2-anilino-2-oxoethyl)sulfanylacetate
CID 5216476
2-benzylsulfanyl-N-phenylacetamide
CID 584914
S-[2-(4-carbamoylanilino)-2-oxoethyl] benzenecarbothioate
CID 2371904
2-phenacylsulfanyl-N-phenylacetamide
CID 569693
S-[2-[(2-anilino-2-oxoacetyl)amino]ethyl] ethanethioate
CID 10945372
S-[2-[3-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] ethanethioate
CID 16949140
S-(phenylcarbamoyl) ethanethioate
CID 130006234
ethane;methane;N-phenylpropanamide
CID 159778408

Frequently Asked Questions

What is the IUPAC name of S-(2-anilino-2-oxoethyl) ethanethioate?
The IUPAC name of S-(2-anilino-2-oxoethyl) ethanethioate (CID 54462547) is S-(2-anilino-2-oxoethyl) ethanethioate.
What is the SMILES notation for S-(2-anilino-2-oxoethyl) ethanethioate?
The canonical SMILES for S-(2-anilino-2-oxoethyl) ethanethioate is CC(=O)SCC(=O)Nc1ccccc1.
What is the InChIKey of S-(2-anilino-2-oxoethyl) ethanethioate?
The InChIKey is XCPPBDAMXRLGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2S/c1-8(12)14-7-10(13)11-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,11,13).
What are the key properties of S-(2-anilino-2-oxoethyl) ethanethioate?
S-(2-anilino-2-oxoethyl) ethanethioate has a molecular weight of 209.27 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-anilino-2-oxoethyl) ethanethioate is sourced from PubChem (CID 54462547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).