3,5-diaminopent-2-ene-1-sulfonic acid

C5H12N2O3S — CID 173476636

IUPAC3,5-diaminopent-2-ene-1-sulfonic acid
SMILESNCCC(N)=CCS(=O)(=O)O
InChIInChI=1S/C5H12N2O3S/c6-3-1-5(7)2-4-11(8,9)10/h2H,1,3-4,6-7H2,(H,8,9,10)
InChIKeySYHLYWZATDSULS-UHFFFAOYSA-N
MW180.23 g/mol
LogP-0.93
Rot. Bonds4

About 3,5-diaminopent-2-ene-1-sulfonic acid

3,5-diaminopent-2-ene-1-sulfonic acid (PubChem CID 173476636) has the molecular formula C5H12N2O3S and a molecular weight of 180.23 g/mol. Its IUPAC name is 3,5-diaminopent-2-ene-1-sulfonic acid.

Molecular Properties

Compound Name3,5-diaminopent-2-ene-1-sulfonic acid
PubChem CID173476636
Molecular FormulaC5H12N2O3S
Molecular Weight180.23 g/mol
Exact Mass180.06
IUPAC Name3,5-diaminopent-2-ene-1-sulfonic acid
SMILESNCCC(N)=CCS(=O)(=O)O
InChIInChI=1S/C5H12N2O3S/c6-3-1-5(7)2-4-11(8,9)10/h2H,1,3-4,6-7H2,(H,8,9,10)
InChIKeySYHLYWZATDSULS-UHFFFAOYSA-N
XLogP-0.93
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.23
LogP ≤ 5-0.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-amino-4-oxobut-2-ene-1-sulfonic acid
CID 87656174
azane;ethane-1,2-diamine;sulfuric acid
CID 175425988
2-aminoethanesulfonic acid;urea;hydrate
CID 134249189
2-aminoethanesulfonic acid;iron
CID 174379186
2-aminoethanesulfonic acid;λ2-plumbane
CID 173327992
Ethanesulfonic acid,2-amino-, sodium salt (1:1)
CID 53471337
ethane;(Z)-1-N-methylbut-1-ene-1,2,4-triamine
CID 142951523
2-aminoethanesulfonic acid;formamide;hydrochloride
CID 173249387
nickel;prop-2-ene-1-sulfonic acid
CID 87111330
2-aminoethanesulfonic acid;deuterium monohydride
CID 175205944
strontium;2-aminoethanesulfonic acid;hydride
CID 174530602
2-sulfonylethanesulfonic acid
CID 23117246

Frequently Asked Questions

What is the IUPAC name of 3,5-diaminopent-2-ene-1-sulfonic acid?
The IUPAC name of 3,5-diaminopent-2-ene-1-sulfonic acid (CID 173476636) is 3,5-diaminopent-2-ene-1-sulfonic acid.
What is the SMILES notation for 3,5-diaminopent-2-ene-1-sulfonic acid?
The canonical SMILES for 3,5-diaminopent-2-ene-1-sulfonic acid is NCCC(N)=CCS(=O)(=O)O.
What is the InChIKey of 3,5-diaminopent-2-ene-1-sulfonic acid?
The InChIKey is SYHLYWZATDSULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2O3S/c6-3-1-5(7)2-4-11(8,9)10/h2H,1,3-4,6-7H2,(H,8,9,10).
What are the key properties of 3,5-diaminopent-2-ene-1-sulfonic acid?
3,5-diaminopent-2-ene-1-sulfonic acid has a molecular weight of 180.23 g/mol, XLogP of -0.93, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diaminopent-2-ene-1-sulfonic acid is sourced from PubChem (CID 173476636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).