methyl 2-methoxy-2-sulfinylacetate

C4H6O4S — CID 134988615

IUPACmethyl 2-methoxy-2-sulfinylacetate
SMILESCOC(=O)C(OC)=S=O
InChIInChI=1S/C4H6O4S/c1-7-3(5)4(8-2)9-6/h1-2H3
InChIKeyIBBKPMBEGZDSPT-UHFFFAOYSA-N
MW150.15 g/mol
LogP-0.85
Rot. Bonds

About methyl 2-methoxy-2-sulfinylacetate

methyl 2-methoxy-2-sulfinylacetate (PubChem CID 134988615) has the molecular formula C4H6O4S and a molecular weight of 150.15 g/mol. Its IUPAC name is methyl 2-methoxy-2-sulfinylacetate.

Molecular Properties

Compound Namemethyl 2-methoxy-2-sulfinylacetate
PubChem CID134988615
Molecular FormulaC4H6O4S
Molecular Weight150.15 g/mol
Exact Mass150.00
IUPAC Namemethyl 2-methoxy-2-sulfinylacetate
SMILESCOC(=O)C(OC)=S=O
InChIInChI=1S/C4H6O4S/c1-7-3(5)4(8-2)9-6/h1-2H3
InChIKeyIBBKPMBEGZDSPT-UHFFFAOYSA-N
XLogP-0.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.15
LogP ≤ 5-0.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-methoxy-2-sulfinylacetate 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

dimethyl oxalate
CID 11120
dimethyl oxalate;hydrochloride
CID 172754902
dimethyl (Z)-2,3-bis(sulfanyl)but-2-enedioate
CID 6914047
dimethyl 2,3-bis(methylsulfanyl)but-2-enedioate
CID 54027121
dimethyl (E)-2,3-dihydroxybut-2-enedioate
CID 54699194
dimethyl 2,3-dihydroxybut-2-enedioate
CID 54697656
CID 87704486
CID 87704486
dimethyl 2,3,4,5-tetramethylhexa-2,4-dienedioate
CID 131887550
2-methoxy-2-oxoacetic acid;bis(yttrium)
CID 58923801
ethane;2-methoxy-2-oxoacetic acid
CID 175061457
ethane;methyl 2-oxopropanoate
CID 142946473
methyl 2-oxopropanoate;hydrate
CID 172759960

Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxy-2-sulfinylacetate?
The IUPAC name of methyl 2-methoxy-2-sulfinylacetate (CID 134988615) is methyl 2-methoxy-2-sulfinylacetate.
What is the SMILES notation for methyl 2-methoxy-2-sulfinylacetate?
The canonical SMILES for methyl 2-methoxy-2-sulfinylacetate is COC(=O)C(OC)=S=O.
What is the InChIKey of methyl 2-methoxy-2-sulfinylacetate?
The InChIKey is IBBKPMBEGZDSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O4S/c1-7-3(5)4(8-2)9-6/h1-2H3.
What are the key properties of methyl 2-methoxy-2-sulfinylacetate?
methyl 2-methoxy-2-sulfinylacetate has a molecular weight of 150.15 g/mol, XLogP of -0.85, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxy-2-sulfinylacetate is sourced from PubChem (CID 134988615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).