S-(2-nitrooxyethyl) ethanethioate

C4H7NO4S — CID 10654595

IUPACS-(2-nitrooxyethyl) ethanethioate
SMILESCC(=O)SCCO[N+](=O)[O-]
InChIInChI=1S/C4H7NO4S/c1-4(6)10-3-2-9-5(7)8/h2-3H2,1H3
InChIKeyDRLOYZDZFUPQLW-UHFFFAOYSA-N
MW165.17 g/mol
LogP0.47
Rot. Bonds4

About S-(2-nitrooxyethyl) ethanethioate

S-(2-nitrooxyethyl) ethanethioate (PubChem CID 10654595) has the molecular formula C4H7NO4S and a molecular weight of 165.17 g/mol. Its IUPAC name is S-(2-nitrooxyethyl) ethanethioate.

Molecular Properties

Compound NameS-(2-nitrooxyethyl) ethanethioate
PubChem CID10654595
Molecular FormulaC4H7NO4S
Molecular Weight165.17 g/mol
Exact Mass165.01
IUPAC NameS-(2-nitrooxyethyl) ethanethioate
SMILESCC(=O)SCCO[N+](=O)[O-]
InChIInChI=1S/C4H7NO4S/c1-4(6)10-3-2-9-5(7)8/h2-3H2,1H3
InChIKeyDRLOYZDZFUPQLW-UHFFFAOYSA-N
XLogP0.47
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.17
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-nitrooxyethyl) ethanethioate?
The IUPAC name of S-(2-nitrooxyethyl) ethanethioate (CID 10654595) is S-(2-nitrooxyethyl) ethanethioate.
What is the SMILES notation for S-(2-nitrooxyethyl) ethanethioate?
The canonical SMILES for S-(2-nitrooxyethyl) ethanethioate is CC(=O)SCCO[N+](=O)[O-].
What is the InChIKey of S-(2-nitrooxyethyl) ethanethioate?
The InChIKey is DRLOYZDZFUPQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO4S/c1-4(6)10-3-2-9-5(7)8/h2-3H2,1H3.
What are the key properties of S-(2-nitrooxyethyl) ethanethioate?
S-(2-nitrooxyethyl) ethanethioate has a molecular weight of 165.17 g/mol, XLogP of 0.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-nitrooxyethyl) ethanethioate is sourced from PubChem (CID 10654595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).