2-(prop-2-enylamino)ethanesulfinic acid

C5H11NO2S — CID 123823123

IUPAC2-(prop-2-enylamino)ethanesulfinic acid
SMILESC=CCNCCS(=O)O
InChIInChI=1S/C5H11NO2S/c1-2-3-6-4-5-9(7)8/h2,6H,1,3-5H2,(H,7,8)
InChIKeyROPAESGNUZWRRK-UHFFFAOYSA-N
MW149.22 g/mol
LogP-0.02
Rot. Bonds5

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

2-(prop-2-enylamino)ethanesulfinic acid (PubChem CID 123823123) has the molecular formula C5H11NO2S and a molecular weight of 149.22 g/mol. Its IUPAC name is 2-(prop-2-enylamino)ethanesulfinic acid.

Molecular Properties

Compound Name2-(prop-2-enylamino)ethanesulfinic acid
PubChem CID123823123
Molecular FormulaC5H11NO2S
Molecular Weight149.22 g/mol
Exact Mass149.05
IUPAC Name2-(prop-2-enylamino)ethanesulfinic acid
SMILESC=CCNCCS(=O)O
InChIInChI=1S/C5H11NO2S/c1-2-3-6-4-5-9(7)8/h2,6H,1,3-5H2,(H,7,8)
InChIKeyROPAESGNUZWRRK-UHFFFAOYSA-N
XLogP-0.02
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.22
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(prop-2-enylamino)ethanesulfinic acid?
The IUPAC name of 2-(prop-2-enylamino)ethanesulfinic acid (CID 123823123) is 2-(prop-2-enylamino)ethanesulfinic acid.
What is the SMILES notation for 2-(prop-2-enylamino)ethanesulfinic acid?
The canonical SMILES for 2-(prop-2-enylamino)ethanesulfinic acid is C=CCNCCS(=O)O.
What is the InChIKey of 2-(prop-2-enylamino)ethanesulfinic acid?
The InChIKey is ROPAESGNUZWRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO2S/c1-2-3-6-4-5-9(7)8/h2,6H,1,3-5H2,(H,7,8).
What are the key properties of 2-(prop-2-enylamino)ethanesulfinic acid?
2-(prop-2-enylamino)ethanesulfinic acid has a molecular weight of 149.22 g/mol, XLogP of -0.02, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(prop-2-enylamino)ethanesulfinic acid is sourced from PubChem (CID 123823123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).