(1-methoxycyclobutyl)methanesulfinic acid

C6H12O3S — CID 115012981

IUPAC(1-methoxycyclobutyl)methanesulfinic acid
SMILESCOC1(CS(=O)O)CCC1
InChIInChI=1S/C6H12O3S/c1-9-6(3-2-4-6)5-10(7)8/h2-5H2,1H3,(H,7,8)
InChIKeyRVDGBYXOFSPMDE-UHFFFAOYSA-N
MW164.23 g/mol
LogP0.78
Rot. Bonds3

About (1-methoxycyclobutyl)methanesulfinic acid

(1-methoxycyclobutyl)methanesulfinic acid (PubChem CID 115012981) has the molecular formula C6H12O3S and a molecular weight of 164.23 g/mol. Its IUPAC name is (1-methoxycyclobutyl)methanesulfinic acid.

Molecular Properties

Compound Name(1-methoxycyclobutyl)methanesulfinic acid
PubChem CID115012981
Molecular FormulaC6H12O3S
Molecular Weight164.23 g/mol
Exact Mass164.05
IUPAC Name(1-methoxycyclobutyl)methanesulfinic acid
SMILESCOC1(CS(=O)O)CCC1
InChIInChI=1S/C6H12O3S/c1-9-6(3-2-4-6)5-10(7)8/h2-5H2,1H3,(H,7,8)
InChIKeyRVDGBYXOFSPMDE-UHFFFAOYSA-N
XLogP0.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (1-methoxycyclobutyl)methanesulfinic acid?
The IUPAC name of (1-methoxycyclobutyl)methanesulfinic acid (CID 115012981) is (1-methoxycyclobutyl)methanesulfinic acid.
What is the SMILES notation for (1-methoxycyclobutyl)methanesulfinic acid?
The canonical SMILES for (1-methoxycyclobutyl)methanesulfinic acid is COC1(CS(=O)O)CCC1.
What is the InChIKey of (1-methoxycyclobutyl)methanesulfinic acid?
The InChIKey is RVDGBYXOFSPMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3S/c1-9-6(3-2-4-6)5-10(7)8/h2-5H2,1H3,(H,7,8).
What are the key properties of (1-methoxycyclobutyl)methanesulfinic acid?
(1-methoxycyclobutyl)methanesulfinic acid has a molecular weight of 164.23 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methoxycyclobutyl)methanesulfinic acid is sourced from PubChem (CID 115012981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).