(3-methoxy-1,1-dioxothietan-3-yl)methanesulfinic acid

C5H10O5S2 — CID 115028736

IUPAC(3-methoxy-1,1-dioxothietan-3-yl)methanesulfinic acid
SMILESCOC1(CS(=O)O)CS(=O)(=O)C1
InChIInChI=1S/C5H10O5S2/c1-10-5(2-11(6)7)3-12(8,9)4-5/h2-4H2,1H3,(H,6,7)
InChIKeyRKWKEQGBLURIFA-UHFFFAOYSA-N
MW214.26 g/mol
LogP-0.98
Rot. Bonds3

About (3-methoxy-1,1-dioxothietan-3-yl)methanesulfinic acid

(3-methoxy-1,1-dioxothietan-3-yl)methanesulfinic acid (PubChem CID 115028736) has the molecular formula C5H10O5S2 and a molecular weight of 214.26 g/mol. Its IUPAC name is (3-methoxy-1,1-dioxothietan-3-yl)methanesulfinic acid.

Molecular Properties

Compound Name(3-methoxy-1,1-dioxothietan-3-yl)methanesulfinic acid
PubChem CID115028736
Molecular FormulaC5H10O5S2
Molecular Weight214.26 g/mol
Exact Mass214.00
IUPAC Name(3-methoxy-1,1-dioxothietan-3-yl)methanesulfinic acid
SMILESCOC1(CS(=O)O)CS(=O)(=O)C1
InChIInChI=1S/C5H10O5S2/c1-10-5(2-11(6)7)3-12(8,9)4-5/h2-4H2,1H3,(H,6,7)
InChIKeyRKWKEQGBLURIFA-UHFFFAOYSA-N
XLogP-0.98
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 5-0.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxypiperidin-4-yl)methanesulfinic acid
CID 115019550
(3-methoxypyrrolidin-3-yl)methanesulfinic acid
CID 115015447
2-(3-methoxy-1,1-dioxothietan-3-yl)acetaldehyde
CID 105437470
(3-methoxy-1-methylazetidin-3-yl)methanesulfinate
CID 115015450
(3-ethoxyoxolan-3-yl)methanesulfinic acid
CID 115019891
(1-methoxycarbonylcyclohexyl)methanesulfinic acid
CID 165454849
(3-methoxycarbonyloxetan-3-yl)methanesulfinic acid
CID 165455383
(3-methoxyoxetan-3-yl)methanesulfinate
CID 115013159
(1-methoxycyclopropyl)methanol
CID 22889103
2-(4-methoxy-1,1-dioxothiepan-4-yl)acetaldehyde
CID 105476097
1-(methoxymethyl)cyclopropane-1-sulfinic acid
CID 165449823
[3-[(2-methylpropan-2-yl)oxycarbonyl]oxetan-3-yl]methanesulfinic acid
CID 165455506

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-1,1-dioxothietan-3-yl)methanesulfinic acid?
The IUPAC name of (3-methoxy-1,1-dioxothietan-3-yl)methanesulfinic acid (CID 115028736) is (3-methoxy-1,1-dioxothietan-3-yl)methanesulfinic acid.
What is the SMILES notation for (3-methoxy-1,1-dioxothietan-3-yl)methanesulfinic acid?
The canonical SMILES for (3-methoxy-1,1-dioxothietan-3-yl)methanesulfinic acid is COC1(CS(=O)O)CS(=O)(=O)C1.
What is the InChIKey of (3-methoxy-1,1-dioxothietan-3-yl)methanesulfinic acid?
The InChIKey is RKWKEQGBLURIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O5S2/c1-10-5(2-11(6)7)3-12(8,9)4-5/h2-4H2,1H3,(H,6,7).
What are the key properties of (3-methoxy-1,1-dioxothietan-3-yl)methanesulfinic acid?
(3-methoxy-1,1-dioxothietan-3-yl)methanesulfinic acid has a molecular weight of 214.26 g/mol, XLogP of -0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-1,1-dioxothietan-3-yl)methanesulfinic acid is sourced from PubChem (CID 115028736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).