3-(2-aminoethylsulfanyl)-3-sulfanylpropanoic acid

C5H11NO2S2 — CID 123607254

IUPAC3-(2-aminoethylsulfanyl)-3-sulfanylpropanoic acid
SMILESNCCSC(S)CC(=O)O
InChIInChI=1S/C5H11NO2S2/c6-1-2-10-5(9)3-4(7)8/h5,9H,1-3,6H2,(H,7,8)
InChIKeyWYIIAPFMCANPGN-UHFFFAOYSA-N
MW181.28 g/mol
LogP0.41
Rot. Bonds5

About 3-(2-aminoethylsulfanyl)-3-sulfanylpropanoic acid

3-(2-aminoethylsulfanyl)-3-sulfanylpropanoic acid (PubChem CID 123607254) has the molecular formula C5H11NO2S2 and a molecular weight of 181.28 g/mol. Its IUPAC name is 3-(2-aminoethylsulfanyl)-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name3-(2-aminoethylsulfanyl)-3-sulfanylpropanoic acid
PubChem CID123607254
Molecular FormulaC5H11NO2S2
Molecular Weight181.28 g/mol
Exact Mass181.02
IUPAC Name3-(2-aminoethylsulfanyl)-3-sulfanylpropanoic acid
SMILESNCCSC(S)CC(=O)O
InChIInChI=1S/C5H11NO2S2/c6-1-2-10-5(9)3-4(7)8/h5,9H,1-3,6H2,(H,7,8)
InChIKeyWYIIAPFMCANPGN-UHFFFAOYSA-N
XLogP0.41
TPSA63.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-aminoethylsulfanyl)butanoic acid
CID 61320284
4-(2-aminoethylsulfanyl)-3-hydroxybutanoic acid
CID 82777991
3-(2-aminoethyldisulfanyl)butanoic acid
CID 156762632
4-amino-3-(2-hydroxyethylsulfanyl)-4-oxobutanoic acid
CID 10867187
nonadecakis(2-aminoethanethiol);tris(2-hydroxybutanedioic acid)
CID 173448762
3-amino-3-(2-hydroxyethylsulfanyl)propanoic acid
CID 137365491
azane;3,5-diaminopentanoic acid
CID 173202896
3-amino-4-sulfanylpentanoic acid
CID 57282100
ethane-1,2-diamine;2-sulfanylacetic acid
CID 161137950
sulfane;(2S)-2-sulfanylbutanedioic acid
CID 161122620
2-(2-hydroxyethyldisulfanyl)ethanol;bis(3-sulfanylbutanoic acid)
CID 135306906
2-(2-hydroxyethylsulfanyl)ethanol;bis(3-sulfanylbutanoic acid)
CID 135306911

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethylsulfanyl)-3-sulfanylpropanoic acid?
The IUPAC name of 3-(2-aminoethylsulfanyl)-3-sulfanylpropanoic acid (CID 123607254) is 3-(2-aminoethylsulfanyl)-3-sulfanylpropanoic acid.
What is the SMILES notation for 3-(2-aminoethylsulfanyl)-3-sulfanylpropanoic acid?
The canonical SMILES for 3-(2-aminoethylsulfanyl)-3-sulfanylpropanoic acid is NCCSC(S)CC(=O)O.
What is the InChIKey of 3-(2-aminoethylsulfanyl)-3-sulfanylpropanoic acid?
The InChIKey is WYIIAPFMCANPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO2S2/c6-1-2-10-5(9)3-4(7)8/h5,9H,1-3,6H2,(H,7,8).
What are the key properties of 3-(2-aminoethylsulfanyl)-3-sulfanylpropanoic acid?
3-(2-aminoethylsulfanyl)-3-sulfanylpropanoic acid has a molecular weight of 181.28 g/mol, XLogP of 0.41, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethylsulfanyl)-3-sulfanylpropanoic acid is sourced from PubChem (CID 123607254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).