2-hydroxy-2-(1-hydroxy-2-methoxy-2-oxoethyl)sulfanylacetic acid

C5H8O6S — CID 54090449

IUPAC2-hydroxy-2-(1-hydroxy-2-methoxy-2-oxoethyl)sulfanylacetic acid
SMILESCOC(=O)C(O)SC(O)C(=O)O
InChIInChI=1S/C5H8O6S/c1-11-3(8)5(10)12-4(9)2(6)7/h4-5,9-10H,1H3,(H,6,7)
InChIKeyMTMFAICKEWZEPU-UHFFFAOYSA-N
MW196.18 g/mol
LogP-1.39
Rot. Bonds4

About 2-hydroxy-2-(1-hydroxy-2-methoxy-2-oxoethyl)sulfanylacetic acid

2-hydroxy-2-(1-hydroxy-2-methoxy-2-oxoethyl)sulfanylacetic acid (PubChem CID 54090449) has the molecular formula C5H8O6S and a molecular weight of 196.18 g/mol. Its IUPAC name is 2-hydroxy-2-(1-hydroxy-2-methoxy-2-oxoethyl)sulfanylacetic acid.

Molecular Properties

Compound Name2-hydroxy-2-(1-hydroxy-2-methoxy-2-oxoethyl)sulfanylacetic acid
PubChem CID54090449
Molecular FormulaC5H8O6S
Molecular Weight196.18 g/mol
Exact Mass196.00
IUPAC Name2-hydroxy-2-(1-hydroxy-2-methoxy-2-oxoethyl)sulfanylacetic acid
SMILESCOC(=O)C(O)SC(O)C(=O)O
InChIInChI=1S/C5H8O6S/c1-11-3(8)5(10)12-4(9)2(6)7/h4-5,9-10H,1H3,(H,6,7)
InChIKeyMTMFAICKEWZEPU-UHFFFAOYSA-N
XLogP-1.39
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.18
LogP ≤ 5-1.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-hydroxy-2-(1-hydroxy-2-methoxy-2-oxoethyl)sulfanylacetic acid?
The IUPAC name of 2-hydroxy-2-(1-hydroxy-2-methoxy-2-oxoethyl)sulfanylacetic acid (CID 54090449) is 2-hydroxy-2-(1-hydroxy-2-methoxy-2-oxoethyl)sulfanylacetic acid.
What is the SMILES notation for 2-hydroxy-2-(1-hydroxy-2-methoxy-2-oxoethyl)sulfanylacetic acid?
The canonical SMILES for 2-hydroxy-2-(1-hydroxy-2-methoxy-2-oxoethyl)sulfanylacetic acid is COC(=O)C(O)SC(O)C(=O)O.
What is the InChIKey of 2-hydroxy-2-(1-hydroxy-2-methoxy-2-oxoethyl)sulfanylacetic acid?
The InChIKey is MTMFAICKEWZEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O6S/c1-11-3(8)5(10)12-4(9)2(6)7/h4-5,9-10H,1H3,(H,6,7).
What are the key properties of 2-hydroxy-2-(1-hydroxy-2-methoxy-2-oxoethyl)sulfanylacetic acid?
2-hydroxy-2-(1-hydroxy-2-methoxy-2-oxoethyl)sulfanylacetic acid has a molecular weight of 196.18 g/mol, XLogP of -1.39, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-(1-hydroxy-2-methoxy-2-oxoethyl)sulfanylacetic acid is sourced from PubChem (CID 54090449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).