S-(3-hydrazinyl-3-oxopropyl) ethanethioate

C5H10N2O2S — CID 123838580

IUPACS-(3-hydrazinyl-3-oxopropyl) ethanethioate
SMILESCC(=O)SCCC(=O)NN
InChIInChI=1S/C5H10N2O2S/c1-4(8)10-3-2-5(9)7-6/h2-3,6H2,1H3,(H,7,9)
InChIKeyXAKKEFXUPKRMJG-UHFFFAOYSA-N
MW162.21 g/mol
LogP-0.35
Rot. Bonds3

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

S-(3-hydrazinyl-3-oxopropyl) ethanethioate (PubChem CID 123838580) has the molecular formula C5H10N2O2S and a molecular weight of 162.21 g/mol. Its IUPAC name is S-(3-hydrazinyl-3-oxopropyl) ethanethioate.

Molecular Properties

Compound NameS-(3-hydrazinyl-3-oxopropyl) ethanethioate
PubChem CID123838580
Molecular FormulaC5H10N2O2S
Molecular Weight162.21 g/mol
Exact Mass162.05
IUPAC NameS-(3-hydrazinyl-3-oxopropyl) ethanethioate
SMILESCC(=O)SCCC(=O)NN
InChIInChI=1S/C5H10N2O2S/c1-4(8)10-3-2-5(9)7-6/h2-3,6H2,1H3,(H,7,9)
InChIKeyXAKKEFXUPKRMJG-UHFFFAOYSA-N
XLogP-0.35
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.21
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-(3-hydrazinyl-3-oxopropyl) ethanethioate?
The IUPAC name of S-(3-hydrazinyl-3-oxopropyl) ethanethioate (CID 123838580) is S-(3-hydrazinyl-3-oxopropyl) ethanethioate.
What is the SMILES notation for S-(3-hydrazinyl-3-oxopropyl) ethanethioate?
The canonical SMILES for S-(3-hydrazinyl-3-oxopropyl) ethanethioate is CC(=O)SCCC(=O)NN.
What is the InChIKey of S-(3-hydrazinyl-3-oxopropyl) ethanethioate?
The InChIKey is XAKKEFXUPKRMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N2O2S/c1-4(8)10-3-2-5(9)7-6/h2-3,6H2,1H3,(H,7,9).
What are the key properties of S-(3-hydrazinyl-3-oxopropyl) ethanethioate?
S-(3-hydrazinyl-3-oxopropyl) ethanethioate has a molecular weight of 162.21 g/mol, XLogP of -0.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-hydrazinyl-3-oxopropyl) ethanethioate is sourced from PubChem (CID 123838580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).