2-methyl-3-sulfinopropanoic acid

C4H8O4S — CID 2828757

IUPAC2-methyl-3-sulfinopropanoic acid
SMILESCC(CS(=O)O)C(=O)O
InChIInChI=1S/C4H8O4S/c1-3(4(5)6)2-9(7)8/h3H,2H2,1H3,(H,5,6)(H,7,8)
InChIKeyOHQGYUUBUWRDNX-UHFFFAOYSA-N
MW152.17 g/mol
LogP-0.07
Rot. Bonds3

About 2-methyl-3-sulfinopropanoic acid

2-methyl-3-sulfinopropanoic acid (PubChem CID 2828757) has the molecular formula C4H8O4S and a molecular weight of 152.17 g/mol. Its IUPAC name is 2-methyl-3-sulfinopropanoic acid.

Molecular Properties

Compound Name2-methyl-3-sulfinopropanoic acid
PubChem CID2828757
Molecular FormulaC4H8O4S
Molecular Weight152.17 g/mol
Exact Mass152.01
IUPAC Name2-methyl-3-sulfinopropanoic acid
SMILESCC(CS(=O)O)C(=O)O
InChIInChI=1S/C4H8O4S/c1-3(4(5)6)2-9(7)8/h3H,2H2,1H3,(H,5,6)(H,7,8)
InChIKeyOHQGYUUBUWRDNX-UHFFFAOYSA-N
XLogP-0.07
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.17
LogP ≤ 5-0.07
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

(2R)-2-methyl-3-sulfinopropanoic acid
CID 7429293
3-amino-2-methyl-3-oxopropane-1-sulfinic acid
CID 174845655
3-[1-(dimethylamino)-1-oxopropan-2-yl]sulfinyl-2-methylpropanoic acid
CID 64914560
2-methyl-3-(2-methylpentylsulfinyl)propanoic acid
CID 64915156
2-methyl-3-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfinylpropanoic acid
CID 64916958
2-(sulfinomethyl)hexanoic acid
CID 174372022
3-(4-fluorophenyl)sulfinyl-2-methylpropanoic acid
CID 61304128
3-amino-2-methylpropane-1-sulfinic acid
CID 55285402
methane;(2S)-2-methylbutanoic acid
CID 159302978
ethane;2-methylbutanoic acid
CID 87621166
bis(2-methylbutanoic acid);nickel
CID 170549792
CID 88513173
CID 88513173

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-sulfinopropanoic acid?
The IUPAC name of 2-methyl-3-sulfinopropanoic acid (CID 2828757) is 2-methyl-3-sulfinopropanoic acid.
What is the SMILES notation for 2-methyl-3-sulfinopropanoic acid?
The canonical SMILES for 2-methyl-3-sulfinopropanoic acid is CC(CS(=O)O)C(=O)O.
What is the InChIKey of 2-methyl-3-sulfinopropanoic acid?
The InChIKey is OHQGYUUBUWRDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O4S/c1-3(4(5)6)2-9(7)8/h3H,2H2,1H3,(H,5,6)(H,7,8).
What are the key properties of 2-methyl-3-sulfinopropanoic acid?
2-methyl-3-sulfinopropanoic acid has a molecular weight of 152.17 g/mol, XLogP of -0.07, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-sulfinopropanoic acid is sourced from PubChem (CID 2828757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).