2-aminoethanethiol;2,3-dihydroxybutanedioic acid

C6H13NO6S — CID 23111531

IUPAC2-aminoethanethiol;2,3-dihydroxybutanedioic acid
SMILESNCCS.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C4H6O6.C2H7NS/c5-1(3(7)8)2(6)4(9)10;3-1-2-4/h1-2,5-6H,(H,7,8)(H,9,10);4H,1-3H2
InChIKeyNSKJTUFFDRENDM-UHFFFAOYSA-N
MW227.24 g/mol
LogP-2.25
Rot. Bonds4

About 2-aminoethanethiol;2,3-dihydroxybutanedioic acid

2-aminoethanethiol;2,3-dihydroxybutanedioic acid (PubChem CID 23111531) has the molecular formula C6H13NO6S and a molecular weight of 227.24 g/mol. Its IUPAC name is 2-aminoethanethiol;2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name2-aminoethanethiol;2,3-dihydroxybutanedioic acid
PubChem CID23111531
Molecular FormulaC6H13NO6S
Molecular Weight227.24 g/mol
Exact Mass227.05
IUPAC Name2-aminoethanethiol;2,3-dihydroxybutanedioic acid
SMILESNCCS.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C4H6O6.C2H7NS/c5-1(3(7)8)2(6)4(9)10;3-1-2-4/h1-2,5-6H,(H,7,8)(H,9,10);4H,1-3H2
InChIKeyNSKJTUFFDRENDM-UHFFFAOYSA-N
XLogP-2.25
TPSA141.08 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500227.24
LogP ≤ 5-2.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Cysteamine Bitartrate
CID 11958147
Ethylenediamine tartrate
CID 18387012
(2-Hydroxyethyl)ammonium hydrogen tartrate
CID 25087196
2-Aminoethanethiol dihydrogen 2,3-dihydroxybutanedioate
CID 24883453
Butanedioic acid, 2-hydroxy-, compd. with 2-aminoethanol (1:?)
CID 169103
CID 156594791
CID 156594791
L-cysteine tartrate
CID 87395189
Ethylenediammonium Tartrate
CID 139054543
2,3-Dihydroxybutanedioic acid--2-aminoethan-1-ol (1/1)
CID 19348894
Cystein malate
CID 24837316
ethanol, 2-amino-, (2r,3r)-2,3-dihydroxybutanedioate (salt)
CID 170843928
2-Sulfanylethylazanium;2,3,4-trihydroxy-4-oxobutanoate
CID 90470742

Frequently Asked Questions

What is the IUPAC name of 2-aminoethanethiol;2,3-dihydroxybutanedioic acid?
The IUPAC name of 2-aminoethanethiol;2,3-dihydroxybutanedioic acid (CID 23111531) is 2-aminoethanethiol;2,3-dihydroxybutanedioic acid.
What is the SMILES notation for 2-aminoethanethiol;2,3-dihydroxybutanedioic acid?
The canonical SMILES for 2-aminoethanethiol;2,3-dihydroxybutanedioic acid is NCCS.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 2-aminoethanethiol;2,3-dihydroxybutanedioic acid?
The InChIKey is NSKJTUFFDRENDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O6.C2H7NS/c5-1(3(7)8)2(6)4(9)10;3-1-2-4/h1-2,5-6H,(H,7,8)(H,9,10);4H,1-3H2.
What are the key properties of 2-aminoethanethiol;2,3-dihydroxybutanedioic acid?
2-aminoethanethiol;2,3-dihydroxybutanedioic acid has a molecular weight of 227.24 g/mol, XLogP of -2.25, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethanethiol;2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 23111531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).