S-[2-[[2-(methylamino)acetyl]amino]ethyl] ethanethioate

C7H14N2O2S — CID 10058354

IUPACS-[2-[[2-(methylamino)acetyl]amino]ethyl] ethanethioate
SMILESCNCC(=O)NCCSC(C)=O
InChIInChI=1S/C7H14N2O2S/c1-6(10)12-4-3-9-7(11)5-8-2/h8H,3-5H2,1-2H3,(H,9,11)
InChIKeyBLHLNROGDJMBNS-UHFFFAOYSA-N
MW190.27 g/mol
LogP-0.40
Rot. Bonds5

About S-[2-[[2-(methylamino)acetyl]amino]ethyl] ethanethioate

S-[2-[[2-(methylamino)acetyl]amino]ethyl] ethanethioate (PubChem CID 10058354) has the molecular formula C7H14N2O2S and a molecular weight of 190.27 g/mol. Its IUPAC name is S-[2-[[2-(methylamino)acetyl]amino]ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[[2-(methylamino)acetyl]amino]ethyl] ethanethioate
PubChem CID10058354
Molecular FormulaC7H14N2O2S
Molecular Weight190.27 g/mol
Exact Mass190.08
IUPAC NameS-[2-[[2-(methylamino)acetyl]amino]ethyl] ethanethioate
SMILESCNCC(=O)NCCSC(C)=O
InChIInChI=1S/C7H14N2O2S/c1-6(10)12-4-3-9-7(11)5-8-2/h8H,3-5H2,1-2H3,(H,9,11)
InChIKeyBLHLNROGDJMBNS-UHFFFAOYSA-N
XLogP-0.40
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.27
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[2-[[2-(methylamino)acetyl]amino]ethyl] ethanethioate?
The IUPAC name of S-[2-[[2-(methylamino)acetyl]amino]ethyl] ethanethioate (CID 10058354) is S-[2-[[2-(methylamino)acetyl]amino]ethyl] ethanethioate.
What is the SMILES notation for S-[2-[[2-(methylamino)acetyl]amino]ethyl] ethanethioate?
The canonical SMILES for S-[2-[[2-(methylamino)acetyl]amino]ethyl] ethanethioate is CNCC(=O)NCCSC(C)=O.
What is the InChIKey of S-[2-[[2-(methylamino)acetyl]amino]ethyl] ethanethioate?
The InChIKey is BLHLNROGDJMBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O2S/c1-6(10)12-4-3-9-7(11)5-8-2/h8H,3-5H2,1-2H3,(H,9,11).
What are the key properties of S-[2-[[2-(methylamino)acetyl]amino]ethyl] ethanethioate?
S-[2-[[2-(methylamino)acetyl]amino]ethyl] ethanethioate has a molecular weight of 190.27 g/mol, XLogP of -0.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[2-(methylamino)acetyl]amino]ethyl] ethanethioate is sourced from PubChem (CID 10058354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).