2-(but-3-enylamino)ethanesulfonic acid

C6H13NO3S — CID 87607348

IUPAC2-(but-3-enylamino)ethanesulfonic acid
SMILESC=CCCNCCS(=O)(=O)O
InChIInChI=1S/C6H13NO3S/c1-2-3-4-7-5-6-11(8,9)10/h2,7H,1,3-6H2,(H,8,9,10)
InChIKeyOWXJASVGMCMETB-UHFFFAOYSA-N
MW179.24 g/mol
LogP0.04
Rot. Bonds6

About 2-(but-3-enylamino)ethanesulfonic acid

2-(but-3-enylamino)ethanesulfonic acid (PubChem CID 87607348) has the molecular formula C6H13NO3S and a molecular weight of 179.24 g/mol. Its IUPAC name is 2-(but-3-enylamino)ethanesulfonic acid.

Molecular Properties

Compound Name2-(but-3-enylamino)ethanesulfonic acid
PubChem CID87607348
Molecular FormulaC6H13NO3S
Molecular Weight179.24 g/mol
Exact Mass179.06
IUPAC Name2-(but-3-enylamino)ethanesulfonic acid
SMILESC=CCCNCCS(=O)(=O)O
InChIInChI=1S/C6H13NO3S/c1-2-3-4-7-5-6-11(8,9)10/h2,7H,1,3-6H2,(H,8,9,10)
InChIKeyOWXJASVGMCMETB-UHFFFAOYSA-N
XLogP0.04
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 50.04
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(but-3-enylamino)-N,N-dimethylethanesulfonamide
CID 140863709
N-but-3-enylbut-3-en-1-amine;N-prop-2-enylprop-2-en-1-amine
CID 87793604
3-(undec-10-enoylamino)propane-1-sulfonic acid
CID 101283812
3-(ethenylamino)propane-1-sulfonic acid
CID 154323787
pent-1-ene;propane-1-sulfonic acid
CID 158327095
4-formamidobutane-1-sulfonic acid
CID 87328027
2-(3-aminopropylamino)ethanesulfonic acid;azane
CID 174955482
2-(but-3-enylamino)ethylcarbamic acid
CID 154941093
2-(decylamino)ethanesulfonic acid
CID 13089902
4-undec-10-enoxybutane-1-sulfonic acid
CID 151809612
N-(2-chloroethyl)but-3-en-1-amine
CID 55287315
2-(hydroperoxymethylamino)ethanesulfonic acid
CID 167099024

Frequently Asked Questions

What is the IUPAC name of 2-(but-3-enylamino)ethanesulfonic acid?
The IUPAC name of 2-(but-3-enylamino)ethanesulfonic acid (CID 87607348) is 2-(but-3-enylamino)ethanesulfonic acid.
What is the SMILES notation for 2-(but-3-enylamino)ethanesulfonic acid?
The canonical SMILES for 2-(but-3-enylamino)ethanesulfonic acid is C=CCCNCCS(=O)(=O)O.
What is the InChIKey of 2-(but-3-enylamino)ethanesulfonic acid?
The InChIKey is OWXJASVGMCMETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO3S/c1-2-3-4-7-5-6-11(8,9)10/h2,7H,1,3-6H2,(H,8,9,10).
What are the key properties of 2-(but-3-enylamino)ethanesulfonic acid?
2-(but-3-enylamino)ethanesulfonic acid has a molecular weight of 179.24 g/mol, XLogP of 0.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(but-3-enylamino)ethanesulfonic acid is sourced from PubChem (CID 87607348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).