S-[4-(benzylamino)-4-oxobutan-2-yl] ethanethioate

C13H17NO2S — CID 2828750

IUPACS-[4-(benzylamino)-4-oxobutan-2-yl] ethanethioate
SMILESCC(=O)SC(C)CC(=O)NCc1ccccc1
InChIInChI=1S/C13H17NO2S/c1-10(17-11(2)15)8-13(16)14-9-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3,(H,14,16)
InChIKeyUVAUEJYGJDRVPP-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.36
Rot. Bonds5

About S-[4-(benzylamino)-4-oxobutan-2-yl] ethanethioate

S-[4-(benzylamino)-4-oxobutan-2-yl] ethanethioate (PubChem CID 2828750) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is S-[4-(benzylamino)-4-oxobutan-2-yl] ethanethioate.

Molecular Properties

Compound NameS-[4-(benzylamino)-4-oxobutan-2-yl] ethanethioate
PubChem CID2828750
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC NameS-[4-(benzylamino)-4-oxobutan-2-yl] ethanethioate
SMILESCC(=O)SC(C)CC(=O)NCc1ccccc1
InChIInChI=1S/C13H17NO2S/c1-10(17-11(2)15)8-13(16)14-9-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3,(H,14,16)
InChIKeyUVAUEJYGJDRVPP-UHFFFAOYSA-N
XLogP2.36
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 ≤ 52.36
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-[4-(benzylamino)-4-oxobutan-2-yl] ethanethioate?
The IUPAC name of S-[4-(benzylamino)-4-oxobutan-2-yl] ethanethioate (CID 2828750) is S-[4-(benzylamino)-4-oxobutan-2-yl] ethanethioate.
What is the SMILES notation for S-[4-(benzylamino)-4-oxobutan-2-yl] ethanethioate?
The canonical SMILES for S-[4-(benzylamino)-4-oxobutan-2-yl] ethanethioate is CC(=O)SC(C)CC(=O)NCc1ccccc1.
What is the InChIKey of S-[4-(benzylamino)-4-oxobutan-2-yl] ethanethioate?
The InChIKey is UVAUEJYGJDRVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-10(17-11(2)15)8-13(16)14-9-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3,(H,14,16).
What are the key properties of S-[4-(benzylamino)-4-oxobutan-2-yl] ethanethioate?
S-[4-(benzylamino)-4-oxobutan-2-yl] ethanethioate has a molecular weight of 251.35 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(benzylamino)-4-oxobutan-2-yl] ethanethioate is sourced from PubChem (CID 2828750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).