2-(prop-2-enylamino)sulfanylacetic acid

C5H9NO2S — CID 88876903

IUPAC2-(prop-2-enylamino)sulfanylacetic acid
SMILESC=CCNSCC(=O)O
InChIInChI=1S/C5H9NO2S/c1-2-3-6-9-4-5(7)8/h2,6H,1,3-4H2,(H,7,8)
InChIKeyAEGOUEDLJCOPOZ-UHFFFAOYSA-N
MW147.20 g/mol
LogP0.49
Rot. Bonds5

About 2-(prop-2-enylamino)sulfanylacetic acid

2-(prop-2-enylamino)sulfanylacetic acid (PubChem CID 88876903) has the molecular formula C5H9NO2S and a molecular weight of 147.20 g/mol. Its IUPAC name is 2-(prop-2-enylamino)sulfanylacetic acid.

Molecular Properties

Compound Name2-(prop-2-enylamino)sulfanylacetic acid
PubChem CID88876903
Molecular FormulaC5H9NO2S
Molecular Weight147.20 g/mol
Exact Mass147.04
IUPAC Name2-(prop-2-enylamino)sulfanylacetic acid
SMILESC=CCNSCC(=O)O
InChIInChI=1S/C5H9NO2S/c1-2-3-6-9-4-5(7)8/h2,6H,1,3-4H2,(H,7,8)
InChIKeyAEGOUEDLJCOPOZ-UHFFFAOYSA-N
XLogP0.49
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.20
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(prop-2-enylamino)sulfanylacetic acid?
The IUPAC name of 2-(prop-2-enylamino)sulfanylacetic acid (CID 88876903) is 2-(prop-2-enylamino)sulfanylacetic acid.
What is the SMILES notation for 2-(prop-2-enylamino)sulfanylacetic acid?
The canonical SMILES for 2-(prop-2-enylamino)sulfanylacetic acid is C=CCNSCC(=O)O.
What is the InChIKey of 2-(prop-2-enylamino)sulfanylacetic acid?
The InChIKey is AEGOUEDLJCOPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO2S/c1-2-3-6-9-4-5(7)8/h2,6H,1,3-4H2,(H,7,8).
What are the key properties of 2-(prop-2-enylamino)sulfanylacetic acid?
2-(prop-2-enylamino)sulfanylacetic acid has a molecular weight of 147.20 g/mol, XLogP of 0.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(prop-2-enylamino)sulfanylacetic acid is sourced from PubChem (CID 88876903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).