2-phenylethanamine;3-sulfinopropanoic acid

C11H17NO4S — CID 21155030

IUPAC2-phenylethanamine;3-sulfinopropanoic acid
SMILESNCCc1ccccc1.O=C(O)CCS(=O)O
InChIInChI=1S/C8H11N.C3H6O4S/c9-7-6-8-4-2-1-3-5-8;4-3(5)1-2-8(6)7/h1-5H,6-7,9H2;1-2H2,(H,4,5)(H,6,7)
InChIKeyAPOIZCDEAWFQGM-UHFFFAOYSA-N
MW259.33 g/mol
LogP0.87
Rot. Bonds5

About 2-phenylethanamine;3-sulfinopropanoic acid

2-phenylethanamine;3-sulfinopropanoic acid (PubChem CID 21155030) has the molecular formula C11H17NO4S and a molecular weight of 259.33 g/mol. Its IUPAC name is 2-phenylethanamine;3-sulfinopropanoic acid.

Molecular Properties

Compound Name2-phenylethanamine;3-sulfinopropanoic acid
PubChem CID21155030
Molecular FormulaC11H17NO4S
Molecular Weight259.33 g/mol
Exact Mass259.09
IUPAC Name2-phenylethanamine;3-sulfinopropanoic acid
SMILESNCCc1ccccc1.O=C(O)CCS(=O)O
InChIInChI=1S/C8H11N.C3H6O4S/c9-7-6-8-4-2-1-3-5-8;4-3(5)1-2-8(6)7/h1-5H,6-7,9H2;1-2H2,(H,4,5)(H,6,7)
InChIKeyAPOIZCDEAWFQGM-UHFFFAOYSA-N
XLogP0.87
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-phenylethanamine;3-sulfinopropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(4-carboxybutanoyloxy)-5-oxopentanoic acid;bis(2-phenylethanamine)
CID 23291525
azane;2-phenylethanamine
CID 23506485
hydroxy(oxo)phosphanium;2-phenylethanamine
CID 173363711
formic acid;2-phenylethanamine
CID 174535099
lanthanum;3-phenylpropanoic acid
CID 174887955
3-(2-oxo-2-phenylmethoxyethyl)sulfinylpropanoic acid
CID 123114366
2-[4-(2-phenylethyl)phenyl]ethanamine
CID 15036636
ethane;2-phenylethanesulfinic acid;propane;yttrium
CID 157102993
3-phenylpropanoyloxymethanesulfinic acid
CID 174593913
3-[4-(2-phenylethyl)phenyl]propanoic acid
CID 54586982
perchloric acid;2-phenylethanamine
CID 71364418
[4-(2-aminoethyl)phenyl]-phenylmethanone
CID 14368635

Frequently Asked Questions

What is the IUPAC name of 2-phenylethanamine;3-sulfinopropanoic acid?
The IUPAC name of 2-phenylethanamine;3-sulfinopropanoic acid (CID 21155030) is 2-phenylethanamine;3-sulfinopropanoic acid.
What is the SMILES notation for 2-phenylethanamine;3-sulfinopropanoic acid?
The canonical SMILES for 2-phenylethanamine;3-sulfinopropanoic acid is NCCc1ccccc1.O=C(O)CCS(=O)O.
What is the InChIKey of 2-phenylethanamine;3-sulfinopropanoic acid?
The InChIKey is APOIZCDEAWFQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N.C3H6O4S/c9-7-6-8-4-2-1-3-5-8;4-3(5)1-2-8(6)7/h1-5H,6-7,9H2;1-2H2,(H,4,5)(H,6,7).
What are the key properties of 2-phenylethanamine;3-sulfinopropanoic acid?
2-phenylethanamine;3-sulfinopropanoic acid has a molecular weight of 259.33 g/mol, XLogP of 0.87, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethanamine;3-sulfinopropanoic acid is sourced from PubChem (CID 21155030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).