2-cyclobutylethanesulfinic acid

C6H12O2S — CID 57445488

IUPAC2-cyclobutylethanesulfinic acid
SMILESO=S(O)CCC1CCC1
InChIInChI=1S/C6H12O2S/c7-9(8)5-4-6-2-1-3-6/h6H,1-5H2,(H,7,8)
InChIKeyNKSPPJMGRHVKTB-UHFFFAOYSA-N
MW148.23 g/mol
LogP1.40
Rot. Bonds3

About 2-cyclobutylethanesulfinic acid

2-cyclobutylethanesulfinic acid (PubChem CID 57445488) has the molecular formula C6H12O2S and a molecular weight of 148.23 g/mol. Its IUPAC name is 2-cyclobutylethanesulfinic acid.

Molecular Properties

Compound Name2-cyclobutylethanesulfinic acid
PubChem CID57445488
Molecular FormulaC6H12O2S
Molecular Weight148.23 g/mol
Exact Mass148.06
IUPAC Name2-cyclobutylethanesulfinic acid
SMILESO=S(O)CCC1CCC1
InChIInChI=1S/C6H12O2S/c7-9(8)5-4-6-2-1-3-6/h6H,1-5H2,(H,7,8)
InChIKeyNKSPPJMGRHVKTB-UHFFFAOYSA-N
XLogP1.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.23
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-cyclobutylethanesulfinamide
CID 165452793
sodium 2-cyclobutylethanesulfinate
CID 130906862
2-cyclohexylethanesulfinyl chloride
CID 165453642
2-(cyclobutylamino)ethanesulfinic acid
CID 59286119
hydrogen sulfite;octylcyclobutane
CID 146190362
sodium;cyclopropylmethanesulfinic acid;hydride
CID 174898426
cyclobutylmethanesulfinamide
CID 143912187
5-cyclobutylpentylcyclobutane
CID 173228999
4-cyclohexylbutane-1-sulfinate
CID 57254426
2-amino-4-cyclobutyl-2-hydroxybutanamide
CID 154309484
sodium 3-cyclopentylpropanoate
CID 162201470
2-(2-cyclopentylethyl)propanedioic acid
CID 23186368

Frequently Asked Questions

What is the IUPAC name of 2-cyclobutylethanesulfinic acid?
The IUPAC name of 2-cyclobutylethanesulfinic acid (CID 57445488) is 2-cyclobutylethanesulfinic acid.
What is the SMILES notation for 2-cyclobutylethanesulfinic acid?
The canonical SMILES for 2-cyclobutylethanesulfinic acid is O=S(O)CCC1CCC1.
What is the InChIKey of 2-cyclobutylethanesulfinic acid?
The InChIKey is NKSPPJMGRHVKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2S/c7-9(8)5-4-6-2-1-3-6/h6H,1-5H2,(H,7,8).
What are the key properties of 2-cyclobutylethanesulfinic acid?
2-cyclobutylethanesulfinic acid has a molecular weight of 148.23 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutylethanesulfinic acid is sourced from PubChem (CID 57445488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).