methyl 2-hydroxy-2-(1-hydroxy-2-methoxy-2-oxoethyl)sulfanylacetate

C6H10O6S — CID 22181984

IUPACmethyl 2-hydroxy-2-(1-hydroxy-2-methoxy-2-oxoethyl)sulfanylacetate
SMILESCOC(=O)C(O)SC(O)C(=O)OC
InChIInChI=1S/C6H10O6S/c1-11-3(7)5(9)13-6(10)4(8)12-2/h5-6,9-10H,1-2H3
InChIKeyNGBLTEQMHBMVEJ-UHFFFAOYSA-N
MW210.21 g/mol
LogP-1.30
Rot. Bonds4

About methyl 2-hydroxy-2-(1-hydroxy-2-methoxy-2-oxoethyl)sulfanylacetate

methyl 2-hydroxy-2-(1-hydroxy-2-methoxy-2-oxoethyl)sulfanylacetate (PubChem CID 22181984) has the molecular formula C6H10O6S and a molecular weight of 210.21 g/mol. Its IUPAC name is methyl 2-hydroxy-2-(1-hydroxy-2-methoxy-2-oxoethyl)sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-hydroxy-2-(1-hydroxy-2-methoxy-2-oxoethyl)sulfanylacetate
PubChem CID22181984
Molecular FormulaC6H10O6S
Molecular Weight210.21 g/mol
Exact Mass210.02
IUPAC Namemethyl 2-hydroxy-2-(1-hydroxy-2-methoxy-2-oxoethyl)sulfanylacetate
SMILESCOC(=O)C(O)SC(O)C(=O)OC
InChIInChI=1S/C6H10O6S/c1-11-3(7)5(9)13-6(10)4(8)12-2/h5-6,9-10H,1-2H3
InChIKeyNGBLTEQMHBMVEJ-UHFFFAOYSA-N
XLogP-1.30
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.21
LogP ≤ 5-1.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-2-(1-hydroxy-2-methoxy-2-oxoethyl)sulfanylacetate?
The IUPAC name of methyl 2-hydroxy-2-(1-hydroxy-2-methoxy-2-oxoethyl)sulfanylacetate (CID 22181984) is methyl 2-hydroxy-2-(1-hydroxy-2-methoxy-2-oxoethyl)sulfanylacetate.
What is the SMILES notation for methyl 2-hydroxy-2-(1-hydroxy-2-methoxy-2-oxoethyl)sulfanylacetate?
The canonical SMILES for methyl 2-hydroxy-2-(1-hydroxy-2-methoxy-2-oxoethyl)sulfanylacetate is COC(=O)C(O)SC(O)C(=O)OC.
What is the InChIKey of methyl 2-hydroxy-2-(1-hydroxy-2-methoxy-2-oxoethyl)sulfanylacetate?
The InChIKey is NGBLTEQMHBMVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O6S/c1-11-3(7)5(9)13-6(10)4(8)12-2/h5-6,9-10H,1-2H3.
What are the key properties of methyl 2-hydroxy-2-(1-hydroxy-2-methoxy-2-oxoethyl)sulfanylacetate?
methyl 2-hydroxy-2-(1-hydroxy-2-methoxy-2-oxoethyl)sulfanylacetate has a molecular weight of 210.21 g/mol, XLogP of -1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-2-(1-hydroxy-2-methoxy-2-oxoethyl)sulfanylacetate is sourced from PubChem (CID 22181984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).