S-[2-(dihydroxyamino)oxyethyl] ethanethioate

C4H9NO4S — CID 88880896

IUPACS-[2-(dihydroxyamino)oxyethyl] ethanethioate
SMILESCC(=O)SCCON(O)O
InChIInChI=1S/C4H9NO4S/c1-4(6)10-3-2-9-5(7)8/h7-8H,2-3H2,1H3
InChIKeySRAPVJDYFVRVLG-UHFFFAOYSA-N
MW167.19 g/mol
LogP0.28
Rot. Bonds4

About S-[2-(dihydroxyamino)oxyethyl] ethanethioate

S-[2-(dihydroxyamino)oxyethyl] ethanethioate (PubChem CID 88880896) has the molecular formula C4H9NO4S and a molecular weight of 167.19 g/mol. Its IUPAC name is S-[2-(dihydroxyamino)oxyethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-(dihydroxyamino)oxyethyl] ethanethioate
PubChem CID88880896
Molecular FormulaC4H9NO4S
Molecular Weight167.19 g/mol
Exact Mass167.03
IUPAC NameS-[2-(dihydroxyamino)oxyethyl] ethanethioate
SMILESCC(=O)SCCON(O)O
InChIInChI=1S/C4H9NO4S/c1-4(6)10-3-2-9-5(7)8/h7-8H,2-3H2,1H3
InChIKeySRAPVJDYFVRVLG-UHFFFAOYSA-N
XLogP0.28
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.19
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[2-(dihydroxyamino)oxyethyl] ethanethioate?
The IUPAC name of S-[2-(dihydroxyamino)oxyethyl] ethanethioate (CID 88880896) is S-[2-(dihydroxyamino)oxyethyl] ethanethioate.
What is the SMILES notation for S-[2-(dihydroxyamino)oxyethyl] ethanethioate?
The canonical SMILES for S-[2-(dihydroxyamino)oxyethyl] ethanethioate is CC(=O)SCCON(O)O.
What is the InChIKey of S-[2-(dihydroxyamino)oxyethyl] ethanethioate?
The InChIKey is SRAPVJDYFVRVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO4S/c1-4(6)10-3-2-9-5(7)8/h7-8H,2-3H2,1H3.
What are the key properties of S-[2-(dihydroxyamino)oxyethyl] ethanethioate?
S-[2-(dihydroxyamino)oxyethyl] ethanethioate has a molecular weight of 167.19 g/mol, XLogP of 0.28, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(dihydroxyamino)oxyethyl] ethanethioate is sourced from PubChem (CID 88880896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).