2-[carboxy(hydroxy)methyl]sulfanyl-2-ethoxy-2-hydroxyacetic acid

C6H10O7S — CID 141367250

IUPAC2-[carboxy(hydroxy)methyl]sulfanyl-2-ethoxy-2-hydroxyacetic acid
SMILESCCOC(O)(SC(O)C(=O)O)C(=O)O
InChIInChI=1S/C6H10O7S/c1-2-13-6(12,5(10)11)14-4(9)3(7)8/h4,9,12H,2H2,1H3,(H,7,8)(H,10,11)
InChIKeyBEODAFCBYLJILD-UHFFFAOYSA-N
MW226.21 g/mol
LogP-1.11
Rot. Bonds6

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

2-[carboxy(hydroxy)methyl]sulfanyl-2-ethoxy-2-hydroxyacetic acid (PubChem CID 141367250) has the molecular formula C6H10O7S and a molecular weight of 226.21 g/mol. Its IUPAC name is 2-[carboxy(hydroxy)methyl]sulfanyl-2-ethoxy-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[carboxy(hydroxy)methyl]sulfanyl-2-ethoxy-2-hydroxyacetic acid
PubChem CID141367250
Molecular FormulaC6H10O7S
Molecular Weight226.21 g/mol
Exact Mass226.01
IUPAC Name2-[carboxy(hydroxy)methyl]sulfanyl-2-ethoxy-2-hydroxyacetic acid
SMILESCCOC(O)(SC(O)C(=O)O)C(=O)O
InChIInChI=1S/C6H10O7S/c1-2-13-6(12,5(10)11)14-4(9)3(7)8/h4,9,12H,2H2,1H3,(H,7,8)(H,10,11)
InChIKeyBEODAFCBYLJILD-UHFFFAOYSA-N
XLogP-1.11
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.21
LogP ≤ 5-1.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[carboxy(hydroxy)methyl]sulfanyl-2-ethoxy-2-hydroxyacetic acid 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

(2S)-2-ethoxy-2-ethyl-3-hydroxybutanedioic acid;2-hydroxyacetic acid
CID 174815037
2,2-dichloro-2-ethoxyacetic acid
CID 87516880
2-ethoxy-2-ethyl-3-methylbutanoic acid
CID 116768994
1,1,1-triethoxypropan-2-ol
CID 87156976
diethyl 2,3-diethoxy-2,3-diethylbutanedioate
CID 139989312
2-(ethoxymethyl)-3,3,3-trifluoropropanoic acid
CID 23113136
2-ethylsulfonylsulfanyl-2-hydroxyacetic acid
CID 87784939
2-ethoxy-2-propylpentanoic acid
CID 78969603
acetic acid;1,1,1-triethoxyethane
CID 90101940
2-ethoxy-2-hydroxy-3-(hydroxymethyl)-3-methylbutanedioic acid
CID 173106065
2-ethoxy-2-methyl-3,3-diphenylpropanoic acid
CID 115590588
2-(trifluoromethylsulfanyl)butanoic acid
CID 105353365

Frequently Asked Questions

What is the IUPAC name of 2-[carboxy(hydroxy)methyl]sulfanyl-2-ethoxy-2-hydroxyacetic acid?
The IUPAC name of 2-[carboxy(hydroxy)methyl]sulfanyl-2-ethoxy-2-hydroxyacetic acid (CID 141367250) is 2-[carboxy(hydroxy)methyl]sulfanyl-2-ethoxy-2-hydroxyacetic acid.
What is the SMILES notation for 2-[carboxy(hydroxy)methyl]sulfanyl-2-ethoxy-2-hydroxyacetic acid?
The canonical SMILES for 2-[carboxy(hydroxy)methyl]sulfanyl-2-ethoxy-2-hydroxyacetic acid is CCOC(O)(SC(O)C(=O)O)C(=O)O.
What is the InChIKey of 2-[carboxy(hydroxy)methyl]sulfanyl-2-ethoxy-2-hydroxyacetic acid?
The InChIKey is BEODAFCBYLJILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O7S/c1-2-13-6(12,5(10)11)14-4(9)3(7)8/h4,9,12H,2H2,1H3,(H,7,8)(H,10,11).
What are the key properties of 2-[carboxy(hydroxy)methyl]sulfanyl-2-ethoxy-2-hydroxyacetic acid?
2-[carboxy(hydroxy)methyl]sulfanyl-2-ethoxy-2-hydroxyacetic acid has a molecular weight of 226.21 g/mol, XLogP of -1.11, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxy(hydroxy)methyl]sulfanyl-2-ethoxy-2-hydroxyacetic acid is sourced from PubChem (CID 141367250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).