(3-methoxyoxetan-3-yl)methanesulfinate

C5H9O4S- — CID 115013159

IUPAC(3-methoxyoxetan-3-yl)methanesulfinate
SMILESCOC1(CS(=O)[O-])COC1
InChIInChI=1S/C5H10O4S/c1-8-5(2-9-3-5)4-10(6)7/h2-4H2,1H3,(H,6,7)/p-1
InChIKeyMBYKJPFJTJRAOW-UHFFFAOYSA-M
MW165.19 g/mol
LogP-0.72
Rot. Bonds3

About (3-methoxyoxetan-3-yl)methanesulfinate

(3-methoxyoxetan-3-yl)methanesulfinate (PubChem CID 115013159) has the molecular formula C5H9O4S- and a molecular weight of 165.19 g/mol. Its IUPAC name is (3-methoxyoxetan-3-yl)methanesulfinate.

Molecular Properties

Compound Name(3-methoxyoxetan-3-yl)methanesulfinate
PubChem CID115013159
Molecular FormulaC5H9O4S-
Molecular Weight165.19 g/mol
Exact Mass165.02
IUPAC Name(3-methoxyoxetan-3-yl)methanesulfinate
SMILESCOC1(CS(=O)[O-])COC1
InChIInChI=1S/C5H10O4S/c1-8-5(2-9-3-5)4-10(6)7/h2-4H2,1H3,(H,6,7)/p-1
InChIKeyMBYKJPFJTJRAOW-UHFFFAOYSA-M
XLogP-0.72
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 5-0.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-methoxyoxetan-3-yl)methanesulfinate?
The IUPAC name of (3-methoxyoxetan-3-yl)methanesulfinate (CID 115013159) is (3-methoxyoxetan-3-yl)methanesulfinate.
What is the SMILES notation for (3-methoxyoxetan-3-yl)methanesulfinate?
The canonical SMILES for (3-methoxyoxetan-3-yl)methanesulfinate is COC1(CS(=O)[O-])COC1.
What is the InChIKey of (3-methoxyoxetan-3-yl)methanesulfinate?
The InChIKey is MBYKJPFJTJRAOW-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H10O4S/c1-8-5(2-9-3-5)4-10(6)7/h2-4H2,1H3,(H,6,7)/p-1.
What are the key properties of (3-methoxyoxetan-3-yl)methanesulfinate?
(3-methoxyoxetan-3-yl)methanesulfinate has a molecular weight of 165.19 g/mol, XLogP of -0.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyoxetan-3-yl)methanesulfinate is sourced from PubChem (CID 115013159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).