2-(3-sulfopropanethioylamino)acetic acid

C5H9NO5S2 — CID 88674574

IUPAC2-(3-sulfopropanethioylamino)acetic acid
SMILESO=C(O)CNC(=S)CCS(=O)(=O)O
InChIInChI=1S/C5H9NO5S2/c7-5(8)3-6-4(12)1-2-13(9,10)11/h1-3H2,(H,6,12)(H,7,8)(H,9,10,11)
InChIKeyMCDTWFHPCFRZBX-UHFFFAOYSA-N
MW227.26 g/mol
LogP-0.73
Rot. Bonds5

About 2-(3-sulfopropanethioylamino)acetic acid

2-(3-sulfopropanethioylamino)acetic acid (PubChem CID 88674574) has the molecular formula C5H9NO5S2 and a molecular weight of 227.26 g/mol. Its IUPAC name is 2-(3-sulfopropanethioylamino)acetic acid.

Molecular Properties

Compound Name2-(3-sulfopropanethioylamino)acetic acid
PubChem CID88674574
Molecular FormulaC5H9NO5S2
Molecular Weight227.26 g/mol
Exact Mass226.99
IUPAC Name2-(3-sulfopropanethioylamino)acetic acid
SMILESO=C(O)CNC(=S)CCS(=O)(=O)O
InChIInChI=1S/C5H9NO5S2/c7-5(8)3-6-4(12)1-2-13(9,10)11/h1-3H2,(H,6,12)(H,7,8)(H,9,10,11)
InChIKeyMCDTWFHPCFRZBX-UHFFFAOYSA-N
XLogP-0.73
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 5-0.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(carboxyamino)acetic acid;sulfuric acid
CID 87228691
2-(carboxymethylcarbamothioylamino)acetic acid
CID 22218994
2-(1,5-disulfopentan-3-ylidene)butanedioic acid
CID 87428095
2-(16-sulfohexadecylamino)acetic acid
CID 22833417
2-(carbamoylamino)acetic acid
CID 87288569
azane;2-(dithiocarboxyamino)acetic acid
CID 15548800
2-[[2-sulfanylidene-2-(2-sulfoethylamino)ethanethioyl]amino]ethanesulfonic acid
CID 3003899
2-(carboxyamino)ethanesulfonic acid
CID 22476560
3-(2-carboxyethylamino)propanoic acid;2-hydroxyethanesulfonic acid
CID 89422112
2-(sulfomethylsulfonylamino)acetic acid
CID 175277486
2-(carbamothioylamino)ethanesulfonic acid
CID 18341768
2-(dithiocarboxyamino)ethanesulfonic acid
CID 3037748

Frequently Asked Questions

What is the IUPAC name of 2-(3-sulfopropanethioylamino)acetic acid?
The IUPAC name of 2-(3-sulfopropanethioylamino)acetic acid (CID 88674574) is 2-(3-sulfopropanethioylamino)acetic acid.
What is the SMILES notation for 2-(3-sulfopropanethioylamino)acetic acid?
The canonical SMILES for 2-(3-sulfopropanethioylamino)acetic acid is O=C(O)CNC(=S)CCS(=O)(=O)O.
What is the InChIKey of 2-(3-sulfopropanethioylamino)acetic acid?
The InChIKey is MCDTWFHPCFRZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO5S2/c7-5(8)3-6-4(12)1-2-13(9,10)11/h1-3H2,(H,6,12)(H,7,8)(H,9,10,11).
What are the key properties of 2-(3-sulfopropanethioylamino)acetic acid?
2-(3-sulfopropanethioylamino)acetic acid has a molecular weight of 227.26 g/mol, XLogP of -0.73, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-sulfopropanethioylamino)acetic acid is sourced from PubChem (CID 88674574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).