S-(3-amino-3-oxopropyl) ethanethioate

C5H9NO2S — CID 14437483

IUPACS-(3-amino-3-oxopropyl) ethanethioate
SMILESCC(=O)SCCC(N)=O
InChIInChI=1S/C5H9NO2S/c1-4(7)9-3-2-5(6)8/h2-3H2,1H3,(H2,6,8)
InChIKeyYWSXFLBSAXFABP-UHFFFAOYSA-N
MW147.20 g/mol
LogP0.14
Rot. Bonds3

About S-(3-amino-3-oxopropyl) ethanethioate

S-(3-amino-3-oxopropyl) ethanethioate (PubChem CID 14437483) has the molecular formula C5H9NO2S and a molecular weight of 147.20 g/mol. Its IUPAC name is S-(3-amino-3-oxopropyl) ethanethioate.

Molecular Properties

Compound NameS-(3-amino-3-oxopropyl) ethanethioate
PubChem CID14437483
Molecular FormulaC5H9NO2S
Molecular Weight147.20 g/mol
Exact Mass147.04
IUPAC NameS-(3-amino-3-oxopropyl) ethanethioate
SMILESCC(=O)SCCC(N)=O
InChIInChI=1S/C5H9NO2S/c1-4(7)9-3-2-5(6)8/h2-3H2,1H3,(H2,6,8)
InChIKeyYWSXFLBSAXFABP-UHFFFAOYSA-N
XLogP0.14
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.20
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-(3-amino-3-oxopropyl) ethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-(3-amino-3-oxopropyl) ethanethioate?
The IUPAC name of S-(3-amino-3-oxopropyl) ethanethioate (CID 14437483) is S-(3-amino-3-oxopropyl) ethanethioate.
What is the SMILES notation for S-(3-amino-3-oxopropyl) ethanethioate?
The canonical SMILES for S-(3-amino-3-oxopropyl) ethanethioate is CC(=O)SCCC(N)=O.
What is the InChIKey of S-(3-amino-3-oxopropyl) ethanethioate?
The InChIKey is YWSXFLBSAXFABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO2S/c1-4(7)9-3-2-5(6)8/h2-3H2,1H3,(H2,6,8).
What are the key properties of S-(3-amino-3-oxopropyl) ethanethioate?
S-(3-amino-3-oxopropyl) ethanethioate has a molecular weight of 147.20 g/mol, XLogP of 0.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-amino-3-oxopropyl) ethanethioate is sourced from PubChem (CID 14437483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).