2-methyl-2-sulfinopropanoic acid

C4H8O4S — CID 123234427

IUPAC2-methyl-2-sulfinopropanoic acid
SMILESCC(C)(C(=O)O)S(=O)O
InChIInChI=1S/C4H8O4S/c1-4(2,3(5)6)9(7)8/h1-2H3,(H,5,6)(H,7,8)
InChIKeyCOBJQXIGPSARHJ-UHFFFAOYSA-N
MW152.17 g/mol
LogP0.07
Rot. Bonds2

About 2-methyl-2-sulfinopropanoic acid

2-methyl-2-sulfinopropanoic acid (PubChem CID 123234427) has the molecular formula C4H8O4S and a molecular weight of 152.17 g/mol. Its IUPAC name is 2-methyl-2-sulfinopropanoic acid.

Molecular Properties

Compound Name2-methyl-2-sulfinopropanoic acid
PubChem CID123234427
Molecular FormulaC4H8O4S
Molecular Weight152.17 g/mol
Exact Mass152.01
IUPAC Name2-methyl-2-sulfinopropanoic acid
SMILESCC(C)(C(=O)O)S(=O)O
InChIInChI=1S/C4H8O4S/c1-4(2,3(5)6)9(7)8/h1-2H3,(H,5,6)(H,7,8)
InChIKeyCOBJQXIGPSARHJ-UHFFFAOYSA-N
XLogP0.07
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.17
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Methanesulfonyl-2-methylpropanoic acid
CID 213240
2-Methyl-3-sulfinopropanoic acid
CID 2828757
CID 23205167
CID 23205167
Sulphinopropionic acid
CID 55300468
3-Sulfinobutanoic acid
CID 11971087
3-(4-Sulfinobutyldisulfanyl)propanoic acid
CID 355168
2-(Fluorosulfonyl)-2-methylpropanoic acid
CID 165452861
3-(3-Sulfinopropyldisulfanyl)propanoic acid
CID 355470
2-Methyl-2-sulfopropanoic acid
CID 285307
3-Hydroxy-2-methyl-3-oxopropane-1-sulfinate
CID 3805367
2-Sulfinobutanoic acid
CID 21427671
CID 54082898
CID 54082898

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-sulfinopropanoic acid?
The IUPAC name of 2-methyl-2-sulfinopropanoic acid (CID 123234427) is 2-methyl-2-sulfinopropanoic acid.
What is the SMILES notation for 2-methyl-2-sulfinopropanoic acid?
The canonical SMILES for 2-methyl-2-sulfinopropanoic acid is CC(C)(C(=O)O)S(=O)O.
What is the InChIKey of 2-methyl-2-sulfinopropanoic acid?
The InChIKey is COBJQXIGPSARHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O4S/c1-4(2,3(5)6)9(7)8/h1-2H3,(H,5,6)(H,7,8).
What are the key properties of 2-methyl-2-sulfinopropanoic acid?
2-methyl-2-sulfinopropanoic acid has a molecular weight of 152.17 g/mol, XLogP of 0.07, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-sulfinopropanoic acid is sourced from PubChem (CID 123234427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).