methyl 2-hydroxy-2-methylsulfanylacetate

C4H8O3S — CID 18764895

IUPACmethyl 2-hydroxy-2-methylsulfanylacetate
SMILESCOC(=O)C(O)SC
InChIInChI=1S/C4H8O3S/c1-7-3(5)4(6)8-2/h4,6H,1-2H3
InChIKeyIBMXQSPPHXLAFN-UHFFFAOYSA-N
MW136.17 g/mol
LogP-0.16
Rot. Bonds2

About methyl 2-hydroxy-2-methylsulfanylacetate

methyl 2-hydroxy-2-methylsulfanylacetate (PubChem CID 18764895) has the molecular formula C4H8O3S and a molecular weight of 136.17 g/mol. Its IUPAC name is methyl 2-hydroxy-2-methylsulfanylacetate.

Molecular Properties

Compound Namemethyl 2-hydroxy-2-methylsulfanylacetate
PubChem CID18764895
Molecular FormulaC4H8O3S
Molecular Weight136.17 g/mol
Exact Mass136.02
IUPAC Namemethyl 2-hydroxy-2-methylsulfanylacetate
SMILESCOC(=O)C(O)SC
InChIInChI=1S/C4H8O3S/c1-7-3(5)4(6)8-2/h4,6H,1-2H3
InChIKeyIBMXQSPPHXLAFN-UHFFFAOYSA-N
XLogP-0.16
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.17
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl 2-hydroxy-2-methylsulfanylacetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-2-methylsulfanylacetate?
The IUPAC name of methyl 2-hydroxy-2-methylsulfanylacetate (CID 18764895) is methyl 2-hydroxy-2-methylsulfanylacetate.
What is the SMILES notation for methyl 2-hydroxy-2-methylsulfanylacetate?
The canonical SMILES for methyl 2-hydroxy-2-methylsulfanylacetate is COC(=O)C(O)SC.
What is the InChIKey of methyl 2-hydroxy-2-methylsulfanylacetate?
The InChIKey is IBMXQSPPHXLAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O3S/c1-7-3(5)4(6)8-2/h4,6H,1-2H3.
What are the key properties of methyl 2-hydroxy-2-methylsulfanylacetate?
methyl 2-hydroxy-2-methylsulfanylacetate has a molecular weight of 136.17 g/mol, XLogP of -0.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-2-methylsulfanylacetate is sourced from PubChem (CID 18764895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).