2-aminoethanethiol;(2R,3R)-2,3-dihydroxybutanedioic acid

C6H13NO6S — CID 11958147

IUPAC2-aminoethanethiol;(2R,3R)-2,3-dihydroxybutanedioic acid
SMILESNCCS.O=C(O)[C@H](O)[C@@H](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/t1-,2-;/m1./s1
InChIKeyNSKJTUFFDRENDM-ZVGUSBNCSA-N
MW227.24 g/mol
LogP-2.25
Rot. Bonds4

About 2-aminoethanethiol;(2R,3R)-2,3-dihydroxybutanedioic acid

2-aminoethanethiol;(2R,3R)-2,3-dihydroxybutanedioic acid (PubChem CID 11958147) has the molecular formula C6H13NO6S and a molecular weight of 227.24 g/mol. Its IUPAC name is 2-aminoethanethiol;(2R,3R)-2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name2-aminoethanethiol;(2R,3R)-2,3-dihydroxybutanedioic acid
PubChem CID11958147
Molecular FormulaC6H13NO6S
Molecular Weight227.24 g/mol
Exact Mass227.05
IUPAC Name2-aminoethanethiol;(2R,3R)-2,3-dihydroxybutanedioic acid
SMILESNCCS.O=C(O)[C@H](O)[C@@H](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/t1-,2-;/m1./s1
InChIKeyNSKJTUFFDRENDM-ZVGUSBNCSA-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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Frequently Asked Questions

What is the IUPAC name of 2-aminoethanethiol;(2R,3R)-2,3-dihydroxybutanedioic acid?
The IUPAC name of 2-aminoethanethiol;(2R,3R)-2,3-dihydroxybutanedioic acid (CID 11958147) is 2-aminoethanethiol;(2R,3R)-2,3-dihydroxybutanedioic acid.
What is the SMILES notation for 2-aminoethanethiol;(2R,3R)-2,3-dihydroxybutanedioic acid?
The canonical SMILES for 2-aminoethanethiol;(2R,3R)-2,3-dihydroxybutanedioic acid is NCCS.O=C(O)[C@H](O)[C@@H](O)C(=O)O.
What is the InChIKey of 2-aminoethanethiol;(2R,3R)-2,3-dihydroxybutanedioic acid?
The InChIKey is NSKJTUFFDRENDM-ZVGUSBNCSA-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/t1-,2-;/m1./s1.
What are the key properties of 2-aminoethanethiol;(2R,3R)-2,3-dihydroxybutanedioic acid?
2-aminoethanethiol;(2R,3R)-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;(2R,3R)-2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 11958147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).