3-aminopropane-1-sulfonic acid;4-methylsulfanylbutan-1-ol

C8H21NO4S2 — CID 143275229

IUPAC3-aminopropane-1-sulfonic acid;4-methylsulfanylbutan-1-ol
SMILESCSCCCCO.NCCCS(=O)(=O)O
InChIInChI=1S/C5H12OS.C3H9NO3S/c1-7-5-3-2-4-6;4-2-1-3-8(5,6)7/h6H,2-5H2,1H3;1-4H2,(H,5,6,7)
InChIKeyZNQOFHYLZRARTI-UHFFFAOYSA-N
MW259.39 g/mol
LogP0.34
Rot. Bonds7

About 3-aminopropane-1-sulfonic acid;4-methylsulfanylbutan-1-ol

3-aminopropane-1-sulfonic acid;4-methylsulfanylbutan-1-ol (PubChem CID 143275229) has the molecular formula C8H21NO4S2 and a molecular weight of 259.39 g/mol. Its IUPAC name is 3-aminopropane-1-sulfonic acid;4-methylsulfanylbutan-1-ol.

Molecular Properties

Compound Name3-aminopropane-1-sulfonic acid;4-methylsulfanylbutan-1-ol
PubChem CID143275229
Molecular FormulaC8H21NO4S2
Molecular Weight259.39 g/mol
Exact Mass259.09
IUPAC Name3-aminopropane-1-sulfonic acid;4-methylsulfanylbutan-1-ol
SMILESCSCCCCO.NCCCS(=O)(=O)O
InChIInChI=1S/C5H12OS.C3H9NO3S/c1-7-5-3-2-4-6;4-2-1-3-8(5,6)7/h6H,2-5H2,1H3;1-4H2,(H,5,6,7)
InChIKeyZNQOFHYLZRARTI-UHFFFAOYSA-N
XLogP0.34
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-aminopropane-1-sulfonic acid;4-methylsulfanylbutan-1-ol?
The IUPAC name of 3-aminopropane-1-sulfonic acid;4-methylsulfanylbutan-1-ol (CID 143275229) is 3-aminopropane-1-sulfonic acid;4-methylsulfanylbutan-1-ol.
What is the SMILES notation for 3-aminopropane-1-sulfonic acid;4-methylsulfanylbutan-1-ol?
The canonical SMILES for 3-aminopropane-1-sulfonic acid;4-methylsulfanylbutan-1-ol is CSCCCCO.NCCCS(=O)(=O)O.
What is the InChIKey of 3-aminopropane-1-sulfonic acid;4-methylsulfanylbutan-1-ol?
The InChIKey is ZNQOFHYLZRARTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12OS.C3H9NO3S/c1-7-5-3-2-4-6;4-2-1-3-8(5,6)7/h6H,2-5H2,1H3;1-4H2,(H,5,6,7).
What are the key properties of 3-aminopropane-1-sulfonic acid;4-methylsulfanylbutan-1-ol?
3-aminopropane-1-sulfonic acid;4-methylsulfanylbutan-1-ol has a molecular weight of 259.39 g/mol, XLogP of 0.34, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropane-1-sulfonic acid;4-methylsulfanylbutan-1-ol is sourced from PubChem (CID 143275229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).