S-[3-(benzylamino)-2-methyl-3-oxopropyl] ethanethioate

C13H17NO2S — CID 2828749

IUPACS-[3-(benzylamino)-2-methyl-3-oxopropyl] ethanethioate
SMILESCC(=O)SCC(C)C(=O)NCc1ccccc1
InChIInChI=1S/C13H17NO2S/c1-10(9-17-11(2)15)13(16)14-8-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3,(H,14,16)
InChIKeyULQOPCYTXCELHU-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.22
Rot. Bonds5

About S-[3-(benzylamino)-2-methyl-3-oxopropyl] ethanethioate

S-[3-(benzylamino)-2-methyl-3-oxopropyl] ethanethioate (PubChem CID 2828749) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is S-[3-(benzylamino)-2-methyl-3-oxopropyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(benzylamino)-2-methyl-3-oxopropyl] ethanethioate
PubChem CID2828749
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC NameS-[3-(benzylamino)-2-methyl-3-oxopropyl] ethanethioate
SMILESCC(=O)SCC(C)C(=O)NCc1ccccc1
InChIInChI=1S/C13H17NO2S/c1-10(9-17-11(2)15)13(16)14-8-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3,(H,14,16)
InChIKeyULQOPCYTXCELHU-UHFFFAOYSA-N
XLogP2.22
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 ≤ 52.22
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-[3-(benzylamino)-2-methyl-3-oxopropyl] ethanethioate?
The IUPAC name of S-[3-(benzylamino)-2-methyl-3-oxopropyl] ethanethioate (CID 2828749) is S-[3-(benzylamino)-2-methyl-3-oxopropyl] ethanethioate.
What is the SMILES notation for S-[3-(benzylamino)-2-methyl-3-oxopropyl] ethanethioate?
The canonical SMILES for S-[3-(benzylamino)-2-methyl-3-oxopropyl] ethanethioate is CC(=O)SCC(C)C(=O)NCc1ccccc1.
What is the InChIKey of S-[3-(benzylamino)-2-methyl-3-oxopropyl] ethanethioate?
The InChIKey is ULQOPCYTXCELHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-10(9-17-11(2)15)13(16)14-8-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3,(H,14,16).
What are the key properties of S-[3-(benzylamino)-2-methyl-3-oxopropyl] ethanethioate?
S-[3-(benzylamino)-2-methyl-3-oxopropyl] ethanethioate has a molecular weight of 251.35 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(benzylamino)-2-methyl-3-oxopropyl] ethanethioate is sourced from PubChem (CID 2828749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).