S-[2-[[2-[[2-(2-hydroxypropylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] ethanethioate

C11H19N3O5S — CID 139447380

IUPACS-[2-[[2-[[2-(2-hydroxypropylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)NCC(=O)NCC(=O)NCC(C)O
InChIInChI=1S/C11H19N3O5S/c1-7(15)3-12-9(17)4-13-10(18)5-14-11(19)6-20-8(2)16/h7,15H,3-6H2,1-2H3,(H,12,17)(H,13,18)(H,14,19)
InChIKeyZWEWBRKTAIDVIO-UHFFFAOYSA-N
MW305.36 g/mol
LogP-2.00
Rot. Bonds8

About S-[2-[[2-[[2-(2-hydroxypropylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] ethanethioate

S-[2-[[2-[[2-(2-hydroxypropylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] ethanethioate (PubChem CID 139447380) has the molecular formula C11H19N3O5S and a molecular weight of 305.36 g/mol. Its IUPAC name is S-[2-[[2-[[2-(2-hydroxypropylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[[2-[[2-(2-hydroxypropylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] ethanethioate
PubChem CID139447380
Molecular FormulaC11H19N3O5S
Molecular Weight305.36 g/mol
Exact Mass305.10
IUPAC NameS-[2-[[2-[[2-(2-hydroxypropylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)NCC(=O)NCC(=O)NCC(C)O
InChIInChI=1S/C11H19N3O5S/c1-7(15)3-12-9(17)4-13-10(18)5-14-11(19)6-20-8(2)16/h7,15H,3-6H2,1-2H3,(H,12,17)(H,13,18)(H,14,19)
InChIKeyZWEWBRKTAIDVIO-UHFFFAOYSA-N
XLogP-2.00
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 5-2.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze S-[2-[[2-[[2-(2-hydroxypropylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] 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-[2-[[2-[[2-(2-hydroxypropylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] ethanethioate?
The IUPAC name of S-[2-[[2-[[2-(2-hydroxypropylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] ethanethioate (CID 139447380) is S-[2-[[2-[[2-(2-hydroxypropylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] ethanethioate.
What is the SMILES notation for S-[2-[[2-[[2-(2-hydroxypropylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] ethanethioate?
The canonical SMILES for S-[2-[[2-[[2-(2-hydroxypropylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] ethanethioate is CC(=O)SCC(=O)NCC(=O)NCC(=O)NCC(C)O.
What is the InChIKey of S-[2-[[2-[[2-(2-hydroxypropylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] ethanethioate?
The InChIKey is ZWEWBRKTAIDVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O5S/c1-7(15)3-12-9(17)4-13-10(18)5-14-11(19)6-20-8(2)16/h7,15H,3-6H2,1-2H3,(H,12,17)(H,13,18)(H,14,19).
What are the key properties of S-[2-[[2-[[2-(2-hydroxypropylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] ethanethioate?
S-[2-[[2-[[2-(2-hydroxypropylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] ethanethioate has a molecular weight of 305.36 g/mol, XLogP of -2.00, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[2-[[2-(2-hydroxypropylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] ethanethioate is sourced from PubChem (CID 139447380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).