ethyl 3-aminopropane-1-sulfonate

C5H13NO3S — CID 71573035

IUPACethyl 3-aminopropane-1-sulfonate
SMILESCCOS(=O)(=O)CCCN
InChIInChI=1S/C5H13NO3S/c1-2-9-10(7,8)5-3-4-6/h2-6H2,1H3
InChIKeyMHENIRNYQQQEOT-UHFFFAOYSA-N
MW167.23 g/mol
LogP-0.30
Rot. Bonds5

About ethyl 3-aminopropane-1-sulfonate

ethyl 3-aminopropane-1-sulfonate (PubChem CID 71573035) has the molecular formula C5H13NO3S and a molecular weight of 167.23 g/mol. Its IUPAC name is ethyl 3-aminopropane-1-sulfonate.

Molecular Properties

Compound Nameethyl 3-aminopropane-1-sulfonate
PubChem CID71573035
Molecular FormulaC5H13NO3S
Molecular Weight167.23 g/mol
Exact Mass167.06
IUPAC Nameethyl 3-aminopropane-1-sulfonate
SMILESCCOS(=O)(=O)CCCN
InChIInChI=1S/C5H13NO3S/c1-2-9-10(7,8)5-3-4-6/h2-6H2,1H3
InChIKeyMHENIRNYQQQEOT-UHFFFAOYSA-N
XLogP-0.30
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.23
LogP ≤ 5-0.30
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 3-aminopropane-1-sulfonate?
The IUPAC name of ethyl 3-aminopropane-1-sulfonate (CID 71573035) is ethyl 3-aminopropane-1-sulfonate.
What is the SMILES notation for ethyl 3-aminopropane-1-sulfonate?
The canonical SMILES for ethyl 3-aminopropane-1-sulfonate is CCOS(=O)(=O)CCCN.
What is the InChIKey of ethyl 3-aminopropane-1-sulfonate?
The InChIKey is MHENIRNYQQQEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NO3S/c1-2-9-10(7,8)5-3-4-6/h2-6H2,1H3.
What are the key properties of ethyl 3-aminopropane-1-sulfonate?
ethyl 3-aminopropane-1-sulfonate has a molecular weight of 167.23 g/mol, XLogP of -0.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-aminopropane-1-sulfonate is sourced from PubChem (CID 71573035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).