ethanethioic S-acid;2-hydroxypropane-1,2,3-tricarboxylic acid

C8H12O8S — CID 174953632

IUPACethanethioic S-acid;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCC(=O)S.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C6H8O7.C2H4OS/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-2(3)4/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H3,(H,3,4)
InChIKeyWHGNFXDAYJNMSE-UHFFFAOYSA-N
MW268.24 g/mol
LogP-0.79
Rot. Bonds5

About ethanethioic S-acid;2-hydroxypropane-1,2,3-tricarboxylic acid

ethanethioic S-acid;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 174953632) has the molecular formula C8H12O8S and a molecular weight of 268.24 g/mol. Its IUPAC name is ethanethioic S-acid;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Nameethanethioic S-acid;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID174953632
Molecular FormulaC8H12O8S
Molecular Weight268.24 g/mol
Exact Mass268.03
IUPAC Nameethanethioic S-acid;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCC(=O)S.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C6H8O7.C2H4OS/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-2(3)4/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H3,(H,3,4)
InChIKeyWHGNFXDAYJNMSE-UHFFFAOYSA-N
XLogP-0.79
TPSA149.20 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.24
LogP ≤ 5-0.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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;2-hydroxypropane-1,2,3-tricarboxylic acid;λ2-plumbane
CID 173011758
2-hydroxypropane-1,2,3-tricarboxylic acid;methanol
CID 87382706
acetic acid;azane;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrochloride
CID 173355303
bromomethane;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 158369615
2-hydroxypropane-1,2,3-tricarboxylic acid;manganese
CID 90472972
2-hydroxypropane-1,2,3-tricarboxylic acid;tungsten
CID 89401463
silver 2-hydroxypropane-1,2,3-tricarboxylic acid
CID 11587493
hydrogen peroxide;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate
CID 158473512
tris(2-hydroxypropane-1,2,3-tricarboxylic acid);dihydrate
CID 172729585
tris(2-hydroxypropane-1,2,3-tricarboxylic acid);iron
CID 163216326
CID 173004565
CID 173004565
CID 24997986
CID 24997986

Frequently Asked Questions

What is the IUPAC name of ethanethioic S-acid;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of ethanethioic S-acid;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 174953632) is ethanethioic S-acid;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for ethanethioic S-acid;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for ethanethioic S-acid;2-hydroxypropane-1,2,3-tricarboxylic acid is CC(=O)S.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of ethanethioic S-acid;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is WHGNFXDAYJNMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O7.C2H4OS/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-2(3)4/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H3,(H,3,4).
What are the key properties of ethanethioic S-acid;2-hydroxypropane-1,2,3-tricarboxylic acid?
ethanethioic S-acid;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 268.24 g/mol, XLogP of -0.79, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethanethioic S-acid;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 174953632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).