2-[(2,2-dihydroxyethanethioyl)-methylamino]-2-sulfanylacetic acid

C5H9NO4S2 — CID 91075483

IUPAC2-[(2,2-dihydroxyethanethioyl)-methylamino]-2-sulfanylacetic acid
SMILESCN(C(=S)C(O)O)C(S)C(=O)O
InChIInChI=1S/C5H9NO4S2/c1-6(2(11)4(7)8)3(12)5(9)10/h2,5,9-11H,1H3,(H,7,8)
InChIKeyIJIRDKVISFGNPV-UHFFFAOYSA-N
MW211.26 g/mol
LogP-1.10
Rot. Bonds3

About 2-[(2,2-dihydroxyethanethioyl)-methylamino]-2-sulfanylacetic acid

2-[(2,2-dihydroxyethanethioyl)-methylamino]-2-sulfanylacetic acid (PubChem CID 91075483) has the molecular formula C5H9NO4S2 and a molecular weight of 211.26 g/mol. Its IUPAC name is 2-[(2,2-dihydroxyethanethioyl)-methylamino]-2-sulfanylacetic acid.

Molecular Properties

Compound Name2-[(2,2-dihydroxyethanethioyl)-methylamino]-2-sulfanylacetic acid
PubChem CID91075483
Molecular FormulaC5H9NO4S2
Molecular Weight211.26 g/mol
Exact Mass211.00
IUPAC Name2-[(2,2-dihydroxyethanethioyl)-methylamino]-2-sulfanylacetic acid
SMILESCN(C(=S)C(O)O)C(S)C(=O)O
InChIInChI=1S/C5H9NO4S2/c1-6(2(11)4(7)8)3(12)5(9)10/h2,5,9-11H,1H3,(H,7,8)
InChIKeyIJIRDKVISFGNPV-UHFFFAOYSA-N
XLogP-1.10
TPSA81.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 5-1.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-2-sulfanylbutanethioamide
CID 57171624
2-[dimethylcarbamothioyl(methyl)amino]propanedioic acid
CID 139905976
N,N-dimethylmethanamine;2-hydroxypropanoic acid
CID 173198650
2-ethanethioylpropanedioic acid
CID 122636437
2-[methyl(methylcarbamothioyl)amino]propanedioic acid
CID 22481441
acetic acid;methanetriol
CID 174483633
CID 172775345
CID 172775345
1-(dimethylamino)ethanol;2-hydroxypropanoic acid
CID 21124980
(3S)-4-amino-3-[(2-hydroxyacetyl)-methylamino]-2-methyl-4-sulfanylbutanoic acid
CID 167279552
2-hydroxypropanoic acid
CID 87075455
2-[acetyl-(2-aminoacetyl)amino]-2-sulfanylacetic acid
CID 175024501
N,N-dimethylethanamine;2-hydroxypropanoic acid
CID 174810971

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dihydroxyethanethioyl)-methylamino]-2-sulfanylacetic acid?
The IUPAC name of 2-[(2,2-dihydroxyethanethioyl)-methylamino]-2-sulfanylacetic acid (CID 91075483) is 2-[(2,2-dihydroxyethanethioyl)-methylamino]-2-sulfanylacetic acid.
What is the SMILES notation for 2-[(2,2-dihydroxyethanethioyl)-methylamino]-2-sulfanylacetic acid?
The canonical SMILES for 2-[(2,2-dihydroxyethanethioyl)-methylamino]-2-sulfanylacetic acid is CN(C(=S)C(O)O)C(S)C(=O)O.
What is the InChIKey of 2-[(2,2-dihydroxyethanethioyl)-methylamino]-2-sulfanylacetic acid?
The InChIKey is IJIRDKVISFGNPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO4S2/c1-6(2(11)4(7)8)3(12)5(9)10/h2,5,9-11H,1H3,(H,7,8).
What are the key properties of 2-[(2,2-dihydroxyethanethioyl)-methylamino]-2-sulfanylacetic acid?
2-[(2,2-dihydroxyethanethioyl)-methylamino]-2-sulfanylacetic acid has a molecular weight of 211.26 g/mol, XLogP of -1.10, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dihydroxyethanethioyl)-methylamino]-2-sulfanylacetic acid is sourced from PubChem (CID 91075483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).