(1-amino-1-phenylethyl) sulfite

C8H10NO3S- — CID 174558578

IUPAC(1-amino-1-phenylethyl) sulfite
SMILESCC(N)(OS(=O)[O-])c1ccccc1
InChIInChI=1S/C8H11NO3S/c1-8(9,12-13(10)11)7-5-3-2-4-6-7/h2-6H,9H2,1H3,(H,10,11)/p-1
InChIKeyHSBBCTFYGNRWOA-UHFFFAOYSA-M
MW200.24 g/mol
LogP0.63
Rot. Bonds3

About (1-amino-1-phenylethyl) sulfite

(1-amino-1-phenylethyl) sulfite (PubChem CID 174558578) has the molecular formula C8H10NO3S- and a molecular weight of 200.24 g/mol. Its IUPAC name is (1-amino-1-phenylethyl) sulfite.

Molecular Properties

Compound Name(1-amino-1-phenylethyl) sulfite
PubChem CID174558578
Molecular FormulaC8H10NO3S-
Molecular Weight200.24 g/mol
Exact Mass200.04
IUPAC Name(1-amino-1-phenylethyl) sulfite
SMILESCC(N)(OS(=O)[O-])c1ccccc1
InChIInChI=1S/C8H11NO3S/c1-8(9,12-13(10)11)7-5-3-2-4-6-7/h2-6H,9H2,1H3,(H,10,11)/p-1
InChIKeyHSBBCTFYGNRWOA-UHFFFAOYSA-M
XLogP0.63
TPSA75.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

1-amino-1-phenylbutane-1-sulfinate
CID 90969335
1,1-diphenylethanamine
CID 12761172
2-[(R)-methylsulfinyl]propan-2-ylbenzene
CID 90451412
(1R)-1-iodo-1-phenylethanamine
CID 68727841
2,3-dimethyl-3-phenylbutan-2-amine
CID 54449592
(2R)-2-amino-2-phenylpropanoyl chloride
CID 141365713
[diphenyl-(sulfinatoamino)methyl]benzene
CID 57133595
phenyl sulfite
CID 14972829
methyl (2R)-2-amino-2-phenylpropanoate;hydrochloride
CID 141027321
2-phenylpropan-2-ylbenzene
CID 13065
CID 171375456
CID 171375456
[(1R)-1-amino-1-phenylethyl]-hydroxy-oxophosphanium
CID 131079563

Frequently Asked Questions

What is the IUPAC name of (1-amino-1-phenylethyl) sulfite?
The IUPAC name of (1-amino-1-phenylethyl) sulfite (CID 174558578) is (1-amino-1-phenylethyl) sulfite.
What is the SMILES notation for (1-amino-1-phenylethyl) sulfite?
The canonical SMILES for (1-amino-1-phenylethyl) sulfite is CC(N)(OS(=O)[O-])c1ccccc1.
What is the InChIKey of (1-amino-1-phenylethyl) sulfite?
The InChIKey is HSBBCTFYGNRWOA-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H11NO3S/c1-8(9,12-13(10)11)7-5-3-2-4-6-7/h2-6H,9H2,1H3,(H,10,11)/p-1.
What are the key properties of (1-amino-1-phenylethyl) sulfite?
(1-amino-1-phenylethyl) sulfite has a molecular weight of 200.24 g/mol, XLogP of 0.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-1-phenylethyl) sulfite is sourced from PubChem (CID 174558578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).