(3-amino-1-phenylbutyl) hydrogen sulfite

C10H15NO3S — CID 174541474

IUPAC(3-amino-1-phenylbutyl) hydrogen sulfite
SMILESCC(N)CC(OS(=O)O)c1ccccc1
InChIInChI=1S/C10H15NO3S/c1-8(11)7-10(14-15(12)13)9-5-3-2-4-6-9/h2-6,8,10H,7,11H2,1H3,(H,12,13)
InChIKeyCTWWBSVMWOVCMR-UHFFFAOYSA-N
MW229.30 g/mol
LogP1.62
Rot. Bonds5

About (3-amino-1-phenylbutyl) hydrogen sulfite

(3-amino-1-phenylbutyl) hydrogen sulfite (PubChem CID 174541474) has the molecular formula C10H15NO3S and a molecular weight of 229.30 g/mol. Its IUPAC name is (3-amino-1-phenylbutyl) hydrogen sulfite.

Molecular Properties

Compound Name(3-amino-1-phenylbutyl) hydrogen sulfite
PubChem CID174541474
Molecular FormulaC10H15NO3S
Molecular Weight229.30 g/mol
Exact Mass229.08
IUPAC Name(3-amino-1-phenylbutyl) hydrogen sulfite
SMILESCC(N)CC(OS(=O)O)c1ccccc1
InChIInChI=1S/C10H15NO3S/c1-8(11)7-10(14-15(12)13)9-5-3-2-4-6-9/h2-6,8,10H,7,11H2,1H3,(H,12,13)
InChIKeyCTWWBSVMWOVCMR-UHFFFAOYSA-N
XLogP1.62
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-amino-1-phenylbutyl) hydrogen sulfite?
The IUPAC name of (3-amino-1-phenylbutyl) hydrogen sulfite (CID 174541474) is (3-amino-1-phenylbutyl) hydrogen sulfite.
What is the SMILES notation for (3-amino-1-phenylbutyl) hydrogen sulfite?
The canonical SMILES for (3-amino-1-phenylbutyl) hydrogen sulfite is CC(N)CC(OS(=O)O)c1ccccc1.
What is the InChIKey of (3-amino-1-phenylbutyl) hydrogen sulfite?
The InChIKey is CTWWBSVMWOVCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3S/c1-8(11)7-10(14-15(12)13)9-5-3-2-4-6-9/h2-6,8,10H,7,11H2,1H3,(H,12,13).
What are the key properties of (3-amino-1-phenylbutyl) hydrogen sulfite?
(3-amino-1-phenylbutyl) hydrogen sulfite has a molecular weight of 229.30 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-1-phenylbutyl) hydrogen sulfite is sourced from PubChem (CID 174541474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).