1,1-diaminobut-2-ene-1-sulfonic acid

C4H10N2O3S — CID 57142921

IUPAC1,1-diaminobut-2-ene-1-sulfonic acid
SMILESCC=CC(N)(N)S(=O)(=O)O
InChIInChI=1S/C4H10N2O3S/c1-2-3-4(5,6)10(7,8)9/h2-3H,5-6H2,1H3,(H,7,8,9)
InChIKeyBNMHXMKDIBQQQA-UHFFFAOYSA-N
MW166.20 g/mol
LogP-0.98
Rot. Bonds2

About 1,1-diaminobut-2-ene-1-sulfonic acid

1,1-diaminobut-2-ene-1-sulfonic acid (PubChem CID 57142921) has the molecular formula C4H10N2O3S and a molecular weight of 166.20 g/mol. Its IUPAC name is 1,1-diaminobut-2-ene-1-sulfonic acid.

Molecular Properties

Compound Name1,1-diaminobut-2-ene-1-sulfonic acid
PubChem CID57142921
Molecular FormulaC4H10N2O3S
Molecular Weight166.20 g/mol
Exact Mass166.04
IUPAC Name1,1-diaminobut-2-ene-1-sulfonic acid
SMILESCC=CC(N)(N)S(=O)(=O)O
InChIInChI=1S/C4H10N2O3S/c1-2-3-4(5,6)10(7,8)9/h2-3H,5-6H2,1H3,(H,7,8,9)
InChIKeyBNMHXMKDIBQQQA-UHFFFAOYSA-N
XLogP-0.98
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.20
LogP ≤ 5-0.98
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': '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 1,1-diaminobut-2-ene-1-sulfonic acid?
The IUPAC name of 1,1-diaminobut-2-ene-1-sulfonic acid (CID 57142921) is 1,1-diaminobut-2-ene-1-sulfonic acid.
What is the SMILES notation for 1,1-diaminobut-2-ene-1-sulfonic acid?
The canonical SMILES for 1,1-diaminobut-2-ene-1-sulfonic acid is CC=CC(N)(N)S(=O)(=O)O.
What is the InChIKey of 1,1-diaminobut-2-ene-1-sulfonic acid?
The InChIKey is BNMHXMKDIBQQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10N2O3S/c1-2-3-4(5,6)10(7,8)9/h2-3H,5-6H2,1H3,(H,7,8,9).
What are the key properties of 1,1-diaminobut-2-ene-1-sulfonic acid?
1,1-diaminobut-2-ene-1-sulfonic acid has a molecular weight of 166.20 g/mol, XLogP of -0.98, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diaminobut-2-ene-1-sulfonic acid is sourced from PubChem (CID 57142921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).