2-[carboxy(methoxy)methyl]sulfanyl-2-hydroxyacetic acid

C5H8O6S — CID 57046768

IUPAC2-[carboxy(methoxy)methyl]sulfanyl-2-hydroxyacetic acid
SMILESCOC(SC(O)C(=O)O)C(=O)O
InChIInChI=1S/C5H8O6S/c1-11-5(3(8)9)12-4(10)2(6)7/h4-5,10H,1H3,(H,6,7)(H,8,9)
InChIKeyXXBLEDUEWFWOTG-UHFFFAOYSA-N
MW196.18 g/mol
LogP-0.82
Rot. Bonds5

About 2-[carboxy(methoxy)methyl]sulfanyl-2-hydroxyacetic acid

2-[carboxy(methoxy)methyl]sulfanyl-2-hydroxyacetic acid (PubChem CID 57046768) has the molecular formula C5H8O6S and a molecular weight of 196.18 g/mol. Its IUPAC name is 2-[carboxy(methoxy)methyl]sulfanyl-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[carboxy(methoxy)methyl]sulfanyl-2-hydroxyacetic acid
PubChem CID57046768
Molecular FormulaC5H8O6S
Molecular Weight196.18 g/mol
Exact Mass196.00
IUPAC Name2-[carboxy(methoxy)methyl]sulfanyl-2-hydroxyacetic acid
SMILESCOC(SC(O)C(=O)O)C(=O)O
InChIInChI=1S/C5H8O6S/c1-11-5(3(8)9)12-4(10)2(6)7/h4-5,10H,1H3,(H,6,7)(H,8,9)
InChIKeyXXBLEDUEWFWOTG-UHFFFAOYSA-N
XLogP-0.82
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.18
LogP ≤ 5-0.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 2-[carboxy(methoxy)methyl]sulfanyl-2-hydroxyacetic acid?
The IUPAC name of 2-[carboxy(methoxy)methyl]sulfanyl-2-hydroxyacetic acid (CID 57046768) is 2-[carboxy(methoxy)methyl]sulfanyl-2-hydroxyacetic acid.
What is the SMILES notation for 2-[carboxy(methoxy)methyl]sulfanyl-2-hydroxyacetic acid?
The canonical SMILES for 2-[carboxy(methoxy)methyl]sulfanyl-2-hydroxyacetic acid is COC(SC(O)C(=O)O)C(=O)O.
What is the InChIKey of 2-[carboxy(methoxy)methyl]sulfanyl-2-hydroxyacetic acid?
The InChIKey is XXBLEDUEWFWOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O6S/c1-11-5(3(8)9)12-4(10)2(6)7/h4-5,10H,1H3,(H,6,7)(H,8,9).
What are the key properties of 2-[carboxy(methoxy)methyl]sulfanyl-2-hydroxyacetic acid?
2-[carboxy(methoxy)methyl]sulfanyl-2-hydroxyacetic acid has a molecular weight of 196.18 g/mol, XLogP of -0.82, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxy(methoxy)methyl]sulfanyl-2-hydroxyacetic acid is sourced from PubChem (CID 57046768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).