2-(oxiran-2-yl)ethanesulfinate

C4H7O3S- — CID 174986173

IUPAC2-(oxiran-2-yl)ethanesulfinate
SMILESO=S([O-])CCC1CO1
InChIInChI=1S/C4H8O3S/c5-8(6)2-1-4-3-7-4/h4H,1-3H2,(H,5,6)/p-1
InChIKeyIWMANPHFPLLLOE-UHFFFAOYSA-M
MW135.16 g/mol
LogP-0.35
Rot. Bonds3

About 2-(oxiran-2-yl)ethanesulfinate

2-(oxiran-2-yl)ethanesulfinate (PubChem CID 174986173) has the molecular formula C4H7O3S- and a molecular weight of 135.16 g/mol. Its IUPAC name is 2-(oxiran-2-yl)ethanesulfinate.

Molecular Properties

Compound Name2-(oxiran-2-yl)ethanesulfinate
PubChem CID174986173
Molecular FormulaC4H7O3S-
Molecular Weight135.16 g/mol
Exact Mass135.01
IUPAC Name2-(oxiran-2-yl)ethanesulfinate
SMILESO=S([O-])CCC1CO1
InChIInChI=1S/C4H8O3S/c5-8(6)2-1-4-3-7-4/h4H,1-3H2,(H,5,6)/p-1
InChIKeyIWMANPHFPLLLOE-UHFFFAOYSA-M
XLogP-0.35
TPSA52.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.16
LogP ≤ 5-0.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(oxiran-2-yl)ethanesulfinate?
The IUPAC name of 2-(oxiran-2-yl)ethanesulfinate (CID 174986173) is 2-(oxiran-2-yl)ethanesulfinate.
What is the SMILES notation for 2-(oxiran-2-yl)ethanesulfinate?
The canonical SMILES for 2-(oxiran-2-yl)ethanesulfinate is O=S([O-])CCC1CO1.
What is the InChIKey of 2-(oxiran-2-yl)ethanesulfinate?
The InChIKey is IWMANPHFPLLLOE-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H8O3S/c5-8(6)2-1-4-3-7-4/h4H,1-3H2,(H,5,6)/p-1.
What are the key properties of 2-(oxiran-2-yl)ethanesulfinate?
2-(oxiran-2-yl)ethanesulfinate has a molecular weight of 135.16 g/mol, XLogP of -0.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxiran-2-yl)ethanesulfinate is sourced from PubChem (CID 174986173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).