2-aminoethanethiol;2,3-dihydroxybutanedioate;hydron

C6H13NO6S — CID 24883453

IUPAC2-aminoethanethiol;2,3-dihydroxybutanedioate;hydron
SMILESNCCS.O=C([O-])C(O)C(O)C(=O)[O-].[H+].[H+]
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-4.69
Rot. Bonds4

About 2-aminoethanethiol;2,3-dihydroxybutanedioate;hydron

2-aminoethanethiol;2,3-dihydroxybutanedioate;hydron (PubChem CID 24883453) has the molecular formula C6H13NO6S and a molecular weight of 227.24 g/mol. Its IUPAC name is 2-aminoethanethiol;2,3-dihydroxybutanedioate;hydron.

Molecular Properties

Compound Name2-aminoethanethiol;2,3-dihydroxybutanedioate;hydron
PubChem CID24883453
Molecular FormulaC6H13NO6S
Molecular Weight227.24 g/mol
Exact Mass227.05
IUPAC Name2-aminoethanethiol;2,3-dihydroxybutanedioate;hydron
SMILESNCCS.O=C([O-])C(O)C(O)C(=O)[O-].[H+].[H+]
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-4.69
TPSA146.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.24
LogP ≤ 5-4.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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;2,3-dihydroxybutanedioate;hydron?
The IUPAC name of 2-aminoethanethiol;2,3-dihydroxybutanedioate;hydron (CID 24883453) is 2-aminoethanethiol;2,3-dihydroxybutanedioate;hydron.
What is the SMILES notation for 2-aminoethanethiol;2,3-dihydroxybutanedioate;hydron?
The canonical SMILES for 2-aminoethanethiol;2,3-dihydroxybutanedioate;hydron is NCCS.O=C([O-])C(O)C(O)C(=O)[O-].[H+].[H+].
What is the InChIKey of 2-aminoethanethiol;2,3-dihydroxybutanedioate;hydron?
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-dihydroxybutanedioate;hydron?
2-aminoethanethiol;2,3-dihydroxybutanedioate;hydron has a molecular weight of 227.24 g/mol, XLogP of -4.69, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethanethiol;2,3-dihydroxybutanedioate;hydron is sourced from PubChem (CID 24883453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).