1-(prop-2-enylamino)ethanesulfonic acid

C5H11NO3S — CID 87755145

IUPAC1-(prop-2-enylamino)ethanesulfonic acid
SMILESC=CCNC(C)S(=O)(=O)O
InChIInChI=1S/C5H11NO3S/c1-3-4-6-5(2)10(7,8)9/h3,5-6H,1,4H2,2H3,(H,7,8,9)
InChIKeyMBIKUUFJKRUCJX-UHFFFAOYSA-N
MW165.21 g/mol
LogP-0.00
Rot. Bonds4

About 1-(prop-2-enylamino)ethanesulfonic acid

1-(prop-2-enylamino)ethanesulfonic acid (PubChem CID 87755145) has the molecular formula C5H11NO3S and a molecular weight of 165.21 g/mol. Its IUPAC name is 1-(prop-2-enylamino)ethanesulfonic acid.

Molecular Properties

Compound Name1-(prop-2-enylamino)ethanesulfonic acid
PubChem CID87755145
Molecular FormulaC5H11NO3S
Molecular Weight165.21 g/mol
Exact Mass165.05
IUPAC Name1-(prop-2-enylamino)ethanesulfonic acid
SMILESC=CCNC(C)S(=O)(=O)O
InChIInChI=1S/C5H11NO3S/c1-3-4-6-5(2)10(7,8)9/h3,5-6H,1,4H2,2H3,(H,7,8,9)
InChIKeyMBIKUUFJKRUCJX-UHFFFAOYSA-N
XLogP-0.00
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.21
LogP ≤ 5-0.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(prop-2-enylamino)ethanesulfonic acid?
The IUPAC name of 1-(prop-2-enylamino)ethanesulfonic acid (CID 87755145) is 1-(prop-2-enylamino)ethanesulfonic acid.
What is the SMILES notation for 1-(prop-2-enylamino)ethanesulfonic acid?
The canonical SMILES for 1-(prop-2-enylamino)ethanesulfonic acid is C=CCNC(C)S(=O)(=O)O.
What is the InChIKey of 1-(prop-2-enylamino)ethanesulfonic acid?
The InChIKey is MBIKUUFJKRUCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO3S/c1-3-4-6-5(2)10(7,8)9/h3,5-6H,1,4H2,2H3,(H,7,8,9).
What are the key properties of 1-(prop-2-enylamino)ethanesulfonic acid?
1-(prop-2-enylamino)ethanesulfonic acid has a molecular weight of 165.21 g/mol, XLogP of -0.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(prop-2-enylamino)ethanesulfonic acid is sourced from PubChem (CID 87755145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).