2-amino-3-hydroxy-3-oxopropane-1,2-dithiolate

C3H5NO2S2-2 — CID 20977818

IUPAC2-amino-3-hydroxy-3-oxopropane-1,2-dithiolate
SMILESNC([S-])(C[S-])C(=O)O
InChIInChI=1S/C3H7NO2S2/c4-3(8,1-7)2(5)6/h7-8H,1,4H2,(H,5,6)/p-2
InChIKeyUYTPDEGHSBDMCO-UHFFFAOYSA-L
MW151.21 g/mol
LogP-1.18
Rot. Bonds2

About 2-amino-3-hydroxy-3-oxopropane-1,2-dithiolate

2-amino-3-hydroxy-3-oxopropane-1,2-dithiolate (PubChem CID 20977818) has the molecular formula C3H5NO2S2-2 and a molecular weight of 151.21 g/mol. Its IUPAC name is 2-amino-3-hydroxy-3-oxopropane-1,2-dithiolate.

Molecular Properties

Compound Name2-amino-3-hydroxy-3-oxopropane-1,2-dithiolate
PubChem CID20977818
Molecular FormulaC3H5NO2S2-2
Molecular Weight151.21 g/mol
Exact Mass150.98
IUPAC Name2-amino-3-hydroxy-3-oxopropane-1,2-dithiolate
SMILESNC([S-])(C[S-])C(=O)O
InChIInChI=1S/C3H7NO2S2/c4-3(8,1-7)2(5)6/h7-8H,1,4H2,(H,5,6)/p-2
InChIKeyUYTPDEGHSBDMCO-UHFFFAOYSA-L
XLogP-1.18
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 5-1.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

2-amino-2,3,3,3-tetrahydroxypropanoic acid
CID 138667990
2-amino-2-hydroxybutanedioic acid
CID 10313218
(2S)-2-amino-2-methylbutanoic acid
CID 6971276
2-amino-2-fluoro-3-hydroxypropanoic acid
CID 156746245
2,2-diamino-4-hydroxybutanoic acid
CID 21257162
2,3-diamino-2-sulfanylpropanoic acid
CID 91577489
2-amino-2-sulfanylpropanoic acid
CID 22715625
(2S)-2,3-diamino-2-(hydroxymethyl)-3-oxopropanoic acid
CID 69029304
2-amino-3-fluoro-2-methylpropanoic acid
CID 10898956
2,7-diamino-2,7-dimethyloctanedioic acid
CID 18936054
2-amino-2-sulfanylbutanoic acid
CID 18369133
2-amino-2-iodobutanoic acid
CID 19595827

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-hydroxy-3-oxopropane-1,2-dithiolate?
The IUPAC name of 2-amino-3-hydroxy-3-oxopropane-1,2-dithiolate (CID 20977818) is 2-amino-3-hydroxy-3-oxopropane-1,2-dithiolate.
What is the SMILES notation for 2-amino-3-hydroxy-3-oxopropane-1,2-dithiolate?
The canonical SMILES for 2-amino-3-hydroxy-3-oxopropane-1,2-dithiolate is NC([S-])(C[S-])C(=O)O.
What is the InChIKey of 2-amino-3-hydroxy-3-oxopropane-1,2-dithiolate?
The InChIKey is UYTPDEGHSBDMCO-UHFFFAOYSA-L. The full InChI is InChI=1S/C3H7NO2S2/c4-3(8,1-7)2(5)6/h7-8H,1,4H2,(H,5,6)/p-2.
What are the key properties of 2-amino-3-hydroxy-3-oxopropane-1,2-dithiolate?
2-amino-3-hydroxy-3-oxopropane-1,2-dithiolate has a molecular weight of 151.21 g/mol, XLogP of -1.18, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-hydroxy-3-oxopropane-1,2-dithiolate is sourced from PubChem (CID 20977818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).