S-(4-anilino-4-oxobutan-2-yl) ethanethioate

C12H15NO2S — CID 2828747

IUPACS-(4-anilino-4-oxobutan-2-yl) ethanethioate
SMILESCC(=O)SC(C)CC(=O)Nc1ccccc1
InChIInChI=1S/C12H15NO2S/c1-9(16-10(2)14)8-12(15)13-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3,(H,13,15)
InChIKeySBKPZDCRFAMXOV-UHFFFAOYSA-N
MW237.32 g/mol
LogP2.68
Rot. Bonds4

About S-(4-anilino-4-oxobutan-2-yl) ethanethioate

S-(4-anilino-4-oxobutan-2-yl) ethanethioate (PubChem CID 2828747) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is S-(4-anilino-4-oxobutan-2-yl) ethanethioate.

Molecular Properties

Compound NameS-(4-anilino-4-oxobutan-2-yl) ethanethioate
PubChem CID2828747
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC NameS-(4-anilino-4-oxobutan-2-yl) ethanethioate
SMILESCC(=O)SC(C)CC(=O)Nc1ccccc1
InChIInChI=1S/C12H15NO2S/c1-9(16-10(2)14)8-12(15)13-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3,(H,13,15)
InChIKeySBKPZDCRFAMXOV-UHFFFAOYSA-N
XLogP2.68
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 52.68
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-(4-anilino-4-oxobutan-2-yl) ethanethioate?
The IUPAC name of S-(4-anilino-4-oxobutan-2-yl) ethanethioate (CID 2828747) is S-(4-anilino-4-oxobutan-2-yl) ethanethioate.
What is the SMILES notation for S-(4-anilino-4-oxobutan-2-yl) ethanethioate?
The canonical SMILES for S-(4-anilino-4-oxobutan-2-yl) ethanethioate is CC(=O)SC(C)CC(=O)Nc1ccccc1.
What is the InChIKey of S-(4-anilino-4-oxobutan-2-yl) ethanethioate?
The InChIKey is SBKPZDCRFAMXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-9(16-10(2)14)8-12(15)13-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3,(H,13,15).
What are the key properties of S-(4-anilino-4-oxobutan-2-yl) ethanethioate?
S-(4-anilino-4-oxobutan-2-yl) ethanethioate has a molecular weight of 237.32 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-anilino-4-oxobutan-2-yl) ethanethioate is sourced from PubChem (CID 2828747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).