[3-(2-amino-2-oxoethyl)phenyl]methanesulfinic acid

C9H11NO3S — CID 174767314

IUPAC[3-(2-amino-2-oxoethyl)phenyl]methanesulfinic acid
SMILESNC(=O)Cc1cccc(CS(=O)O)c1
InChIInChI=1S/C9H11NO3S/c10-9(11)5-7-2-1-3-8(4-7)6-14(12)13/h1-4H,5-6H2,(H2,10,11)(H,12,13)
InChIKeyJWPKXZFPOCXBOU-UHFFFAOYSA-N
MW213.26 g/mol
LogP0.44
Rot. Bonds4

About [3-(2-amino-2-oxoethyl)phenyl]methanesulfinic acid

[3-(2-amino-2-oxoethyl)phenyl]methanesulfinic acid (PubChem CID 174767314) has the molecular formula C9H11NO3S and a molecular weight of 213.26 g/mol. Its IUPAC name is [3-(2-amino-2-oxoethyl)phenyl]methanesulfinic acid.

Molecular Properties

Compound Name[3-(2-amino-2-oxoethyl)phenyl]methanesulfinic acid
PubChem CID174767314
Molecular FormulaC9H11NO3S
Molecular Weight213.26 g/mol
Exact Mass213.05
IUPAC Name[3-(2-amino-2-oxoethyl)phenyl]methanesulfinic acid
SMILESNC(=O)Cc1cccc(CS(=O)O)c1
InChIInChI=1S/C9H11NO3S/c10-9(11)5-7-2-1-3-8(4-7)6-14(12)13/h1-4H,5-6H2,(H2,10,11)(H,12,13)
InChIKeyJWPKXZFPOCXBOU-UHFFFAOYSA-N
XLogP0.44
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [3-(2-amino-2-oxoethyl)phenyl]methanesulfinic 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

2-[3-(bromomethyl)phenyl]acetamide
CID 151051771
(3-aminophenyl)methanesulfinic acid
CID 19043009
[3-(2-bromoethyl)phenyl]methanesulfinic acid
CID 174526773
2-(3-bromophenyl)acetamide
CID 11736027
(3-phenylphenyl)methanesulfinic acid
CID 174376482
2-(3-methylsulfanylphenyl)acetamide
CID 55254407
CID 69075658
CID 69075658
2-[3-[(E)-2-phenylethenyl]phenyl]acetamide
CID 69082442
2-(3-aminophenyl)acetic acid;2-phenylacetamide
CID 157497347
2-[3-(carboxylatomethyl)phenyl]acetate
CID 6931669
methyl 2-[3-(methylsulfinylmethyl)phenyl]acetate
CID 144641102
2-(3-azidophenyl)acetamide
CID 12836490

Frequently Asked Questions

What is the IUPAC name of [3-(2-amino-2-oxoethyl)phenyl]methanesulfinic acid?
The IUPAC name of [3-(2-amino-2-oxoethyl)phenyl]methanesulfinic acid (CID 174767314) is [3-(2-amino-2-oxoethyl)phenyl]methanesulfinic acid.
What is the SMILES notation for [3-(2-amino-2-oxoethyl)phenyl]methanesulfinic acid?
The canonical SMILES for [3-(2-amino-2-oxoethyl)phenyl]methanesulfinic acid is NC(=O)Cc1cccc(CS(=O)O)c1.
What is the InChIKey of [3-(2-amino-2-oxoethyl)phenyl]methanesulfinic acid?
The InChIKey is JWPKXZFPOCXBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3S/c10-9(11)5-7-2-1-3-8(4-7)6-14(12)13/h1-4H,5-6H2,(H2,10,11)(H,12,13).
What are the key properties of [3-(2-amino-2-oxoethyl)phenyl]methanesulfinic acid?
[3-(2-amino-2-oxoethyl)phenyl]methanesulfinic acid has a molecular weight of 213.26 g/mol, XLogP of 0.44, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-amino-2-oxoethyl)phenyl]methanesulfinic acid is sourced from PubChem (CID 174767314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).