ethanethioic S-acid;2-hydroxybutanedioic acid

C6H10O6S — CID 174988031

IUPACethanethioic S-acid;2-hydroxybutanedioic acid
SMILESCC(=O)S.O=C(O)CC(O)C(=O)O
InChIInChI=1S/C4H6O5.C2H4OS/c5-2(4(8)9)1-3(6)7;1-2(3)4/h2,5H,1H2,(H,6,7)(H,8,9);1H3,(H,3,4)
InChIKeyINWUSMSQLOHYQW-UHFFFAOYSA-N
MW210.21 g/mol
LogP-0.63
Rot. Bonds3

About ethanethioic S-acid;2-hydroxybutanedioic acid

ethanethioic S-acid;2-hydroxybutanedioic acid (PubChem CID 174988031) has the molecular formula C6H10O6S and a molecular weight of 210.21 g/mol. Its IUPAC name is ethanethioic S-acid;2-hydroxybutanedioic acid.

Molecular Properties

Compound Nameethanethioic S-acid;2-hydroxybutanedioic acid
PubChem CID174988031
Molecular FormulaC6H10O6S
Molecular Weight210.21 g/mol
Exact Mass210.02
IUPAC Nameethanethioic S-acid;2-hydroxybutanedioic acid
SMILESCC(=O)S.O=C(O)CC(O)C(=O)O
InChIInChI=1S/C4H6O5.C2H4OS/c5-2(4(8)9)1-3(6)7;1-2(3)4/h2,5H,1H2,(H,6,7)(H,8,9);1H3,(H,3,4)
InChIKeyINWUSMSQLOHYQW-UHFFFAOYSA-N
XLogP-0.63
TPSA111.90 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.21
LogP ≤ 5-0.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

acetic acid;copper;2-hydroxybutanedioic acid
CID 175107089
carbonic acid;2-hydroxybutanedioic acid
CID 160732172
cobalt;2-hydroxybutanedioic acid
CID 87544145
2-hydroxybutanedioic acid;iron
CID 174146167
2-hydroxybutanedioic acid;hydrate;hydrochloride
CID 172717640
azane;bismuthane;2-hydroxybutanedioic acid
CID 173447177
2-hydroxybutanedioic acid;methylsulfinylmethane
CID 175504594
boric acid;bis(2-hydroxybutanedioic acid)
CID 175869930
2-aminoacetic acid;2-hydroxybutanedioic acid
CID 87750134
nonadecakis(2-aminoethanethiol);tris(2-hydroxybutanedioic acid)
CID 173448762
(Z)-but-2-enedioic acid;2-hydroxybutanedioic acid
CID 87256588
sodium;ethane-1,2-diol;2-hydroxybutanedioic acid;hydroxide
CID 173385796

Frequently Asked Questions

What is the IUPAC name of ethanethioic S-acid;2-hydroxybutanedioic acid?
The IUPAC name of ethanethioic S-acid;2-hydroxybutanedioic acid (CID 174988031) is ethanethioic S-acid;2-hydroxybutanedioic acid.
What is the SMILES notation for ethanethioic S-acid;2-hydroxybutanedioic acid?
The canonical SMILES for ethanethioic S-acid;2-hydroxybutanedioic acid is CC(=O)S.O=C(O)CC(O)C(=O)O.
What is the InChIKey of ethanethioic S-acid;2-hydroxybutanedioic acid?
The InChIKey is INWUSMSQLOHYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O5.C2H4OS/c5-2(4(8)9)1-3(6)7;1-2(3)4/h2,5H,1H2,(H,6,7)(H,8,9);1H3,(H,3,4).
What are the key properties of ethanethioic S-acid;2-hydroxybutanedioic acid?
ethanethioic S-acid;2-hydroxybutanedioic acid has a molecular weight of 210.21 g/mol, XLogP of -0.63, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethanethioic S-acid;2-hydroxybutanedioic acid is sourced from PubChem (CID 174988031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).