2-aminoethanethiol;prop-2-enoic acid

C5H11NO2S — CID 159161663

IUPAC2-aminoethanethiol;prop-2-enoic acid
SMILESC=CC(=O)O.NCCS
InChIInChI=1S/C3H4O2.C2H7NS/c1-2-3(4)5;3-1-2-4/h2H,1H2,(H,4,5);4H,1-3H2
InChIKeyKKOHNEBLIGLHDM-UHFFFAOYSA-N
MW149.22 g/mol
LogP0.13
Rot. Bonds2

About 2-aminoethanethiol;prop-2-enoic acid

2-aminoethanethiol;prop-2-enoic acid (PubChem CID 159161663) has the molecular formula C5H11NO2S and a molecular weight of 149.22 g/mol. Its IUPAC name is 2-aminoethanethiol;prop-2-enoic acid.

Molecular Properties

Compound Name2-aminoethanethiol;prop-2-enoic acid
PubChem CID159161663
Molecular FormulaC5H11NO2S
Molecular Weight149.22 g/mol
Exact Mass149.05
IUPAC Name2-aminoethanethiol;prop-2-enoic acid
SMILESC=CC(=O)O.NCCS
InChIInChI=1S/C3H4O2.C2H7NS/c1-2-3(4)5;3-1-2-4/h2H,1H2,(H,4,5);4H,1-3H2
InChIKeyKKOHNEBLIGLHDM-UHFFFAOYSA-N
XLogP0.13
TPSA63.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.22
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-aminoethanol;prop-2-enoic acid
CID 19812730
hexane-1,6-dithiol;prop-2-enoic acid
CID 87662922
hydrazine;bis(prop-2-enoic acid)
CID 160974981
prop-2-enoic acid;sulfanol
CID 159751366
2-(2-aminoethyldisulfanyl)ethanamine;prop-2-enoic acid;dihydrochloride
CID 174809440
methanethiol;prop-2-enoic acid
CID 158379466
carbonothioic O,S-acid;prop-2-enoic acid
CID 87149914
iron(2+);prop-2-enoic acid
CID 10290804
bis(prop-2-enoic acid);hydrochloride
CID 88811054
CID 87061462
CID 87061462
cerium;bis(prop-2-enoic acid)
CID 169316659
prop-2-enoic acid;hexahydrate
CID 172682107

Frequently Asked Questions

What is the IUPAC name of 2-aminoethanethiol;prop-2-enoic acid?
The IUPAC name of 2-aminoethanethiol;prop-2-enoic acid (CID 159161663) is 2-aminoethanethiol;prop-2-enoic acid.
What is the SMILES notation for 2-aminoethanethiol;prop-2-enoic acid?
The canonical SMILES for 2-aminoethanethiol;prop-2-enoic acid is C=CC(=O)O.NCCS.
What is the InChIKey of 2-aminoethanethiol;prop-2-enoic acid?
The InChIKey is KKOHNEBLIGLHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4O2.C2H7NS/c1-2-3(4)5;3-1-2-4/h2H,1H2,(H,4,5);4H,1-3H2.
What are the key properties of 2-aminoethanethiol;prop-2-enoic acid?
2-aminoethanethiol;prop-2-enoic acid has a molecular weight of 149.22 g/mol, XLogP of 0.13, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethanethiol;prop-2-enoic acid is sourced from PubChem (CID 159161663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).