[3-[(2-methylpropan-2-yl)oxycarbonyl]oxetan-3-yl]methanesulfinic acid

C9H16O5S — CID 165455506

IUPAC[3-[(2-methylpropan-2-yl)oxycarbonyl]oxetan-3-yl]methanesulfinic acid
SMILESCC(C)(C)OC(=O)C1(CS(=O)O)COC1
InChIInChI=1S/C9H16O5S/c1-8(2,3)14-7(10)9(4-13-5-9)6-15(11)12/h4-6H2,1-3H3,(H,11,12)
InChIKeyAXIZCSJAHNDQMW-UHFFFAOYSA-N
MW236.29 g/mol
LogP0.57
Rot. Bonds3

About [3-[(2-methylpropan-2-yl)oxycarbonyl]oxetan-3-yl]methanesulfinic acid

[3-[(2-methylpropan-2-yl)oxycarbonyl]oxetan-3-yl]methanesulfinic acid (PubChem CID 165455506) has the molecular formula C9H16O5S and a molecular weight of 236.29 g/mol. Its IUPAC name is [3-[(2-methylpropan-2-yl)oxycarbonyl]oxetan-3-yl]methanesulfinic acid.

Molecular Properties

Compound Name[3-[(2-methylpropan-2-yl)oxycarbonyl]oxetan-3-yl]methanesulfinic acid
PubChem CID165455506
Molecular FormulaC9H16O5S
Molecular Weight236.29 g/mol
Exact Mass236.07
IUPAC Name[3-[(2-methylpropan-2-yl)oxycarbonyl]oxetan-3-yl]methanesulfinic acid
SMILESCC(C)(C)OC(=O)C1(CS(=O)O)COC1
InChIInChI=1S/C9H16O5S/c1-8(2,3)14-7(10)9(4-13-5-9)6-15(11)12/h4-6H2,1-3H3,(H,11,12)
InChIKeyAXIZCSJAHNDQMW-UHFFFAOYSA-N
XLogP0.57
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-[(2-methylpropan-2-yl)oxycarbonyl]oxetan-3-yl]methanesulfinic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-methoxycarbonyloxetan-3-yl)methanesulfinic acid
CID 165455383
tert-butyl 4-(2-hydroxyethyl)oxane-4-carboxylate;ethane
CID 144998191
tert-butyl (3R)-1-amino-3-(hydroxymethyl)pyrrolidine-3-carboxylate
CID 97041552
ditert-butyl 2-ethylcyclobutane-1,1-dicarboxylate
CID 175257362
tert-butyl 1-hydroxycyclopentane-1-carboxylate
CID 86626433
tert-butyl 3-phenylmethoxyoxetane-3-carboxylate
CID 165386244
tert-butyl 1-(3-methoxypropyl)cyclopropane-1-carboxylate
CID 154791918
CID 87631094
CID 87631094
1-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl-sulfinoamino]cyclopropane
CID 174718205
tert-butyl 2-methylspiro[2.2]pentane-2-carboxylate
CID 130268262
3-(bromomethyl)oxetane-3-carboxylic acid;tert-butyl 2-[3-(bromomethyl)oxetan-3-yl]acetate;2-methylpropan-2-ol
CID 162037567
tert-butyl 1-butylcyclohexane-1-carboxylate
CID 150671065

Frequently Asked Questions

What is the IUPAC name of [3-[(2-methylpropan-2-yl)oxycarbonyl]oxetan-3-yl]methanesulfinic acid?
The IUPAC name of [3-[(2-methylpropan-2-yl)oxycarbonyl]oxetan-3-yl]methanesulfinic acid (CID 165455506) is [3-[(2-methylpropan-2-yl)oxycarbonyl]oxetan-3-yl]methanesulfinic acid.
What is the SMILES notation for [3-[(2-methylpropan-2-yl)oxycarbonyl]oxetan-3-yl]methanesulfinic acid?
The canonical SMILES for [3-[(2-methylpropan-2-yl)oxycarbonyl]oxetan-3-yl]methanesulfinic acid is CC(C)(C)OC(=O)C1(CS(=O)O)COC1.
What is the InChIKey of [3-[(2-methylpropan-2-yl)oxycarbonyl]oxetan-3-yl]methanesulfinic acid?
The InChIKey is AXIZCSJAHNDQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5S/c1-8(2,3)14-7(10)9(4-13-5-9)6-15(11)12/h4-6H2,1-3H3,(H,11,12).
What are the key properties of [3-[(2-methylpropan-2-yl)oxycarbonyl]oxetan-3-yl]methanesulfinic acid?
[3-[(2-methylpropan-2-yl)oxycarbonyl]oxetan-3-yl]methanesulfinic acid has a molecular weight of 236.29 g/mol, XLogP of 0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-methylpropan-2-yl)oxycarbonyl]oxetan-3-yl]methanesulfinic acid is sourced from PubChem (CID 165455506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).