ethyl (E,3S)-3-aminobut-1-ene-1-sulfonate

C6H13NO3S — CID 10822578

IUPACethyl (E,3S)-3-aminobut-1-ene-1-sulfonate
SMILESCCOS(=O)(=O)/C=C/[C@H](C)N
InChIInChI=1S/C6H13NO3S/c1-3-10-11(8,9)5-4-6(2)7/h4-6H,3,7H2,1-2H3/b5-4+/t6-/m0/s1
InChIKeyIBSUAZYCBUMNCC-OVCGOVNKSA-N
MW179.24 g/mol
LogP0.21
Rot. Bonds4

About ethyl (E,3S)-3-aminobut-1-ene-1-sulfonate

ethyl (E,3S)-3-aminobut-1-ene-1-sulfonate (PubChem CID 10822578) has the molecular formula C6H13NO3S and a molecular weight of 179.24 g/mol. Its IUPAC name is ethyl (E,3S)-3-aminobut-1-ene-1-sulfonate.

Molecular Properties

Compound Nameethyl (E,3S)-3-aminobut-1-ene-1-sulfonate
PubChem CID10822578
Molecular FormulaC6H13NO3S
Molecular Weight179.24 g/mol
Exact Mass179.06
IUPAC Nameethyl (E,3S)-3-aminobut-1-ene-1-sulfonate
SMILESCCOS(=O)(=O)/C=C/[C@H](C)N
InChIInChI=1S/C6H13NO3S/c1-3-10-11(8,9)5-4-6(2)7/h4-6H,3,7H2,1-2H3/b5-4+/t6-/m0/s1
InChIKeyIBSUAZYCBUMNCC-OVCGOVNKSA-N
XLogP0.21
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,3S)-3-aminobut-1-ene-1-sulfonate?
The IUPAC name of ethyl (E,3S)-3-aminobut-1-ene-1-sulfonate (CID 10822578) is ethyl (E,3S)-3-aminobut-1-ene-1-sulfonate.
What is the SMILES notation for ethyl (E,3S)-3-aminobut-1-ene-1-sulfonate?
The canonical SMILES for ethyl (E,3S)-3-aminobut-1-ene-1-sulfonate is CCOS(=O)(=O)/C=C/[C@H](C)N.
What is the InChIKey of ethyl (E,3S)-3-aminobut-1-ene-1-sulfonate?
The InChIKey is IBSUAZYCBUMNCC-OVCGOVNKSA-N. The full InChI is InChI=1S/C6H13NO3S/c1-3-10-11(8,9)5-4-6(2)7/h4-6H,3,7H2,1-2H3/b5-4+/t6-/m0/s1.
What are the key properties of ethyl (E,3S)-3-aminobut-1-ene-1-sulfonate?
ethyl (E,3S)-3-aminobut-1-ene-1-sulfonate has a molecular weight of 179.24 g/mol, XLogP of 0.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,3S)-3-aminobut-1-ene-1-sulfonate is sourced from PubChem (CID 10822578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).