2-(2-acetamidophenyl)ethanethioic S-acid

C10H11NO2S — CID 21276599

IUPAC2-(2-acetamidophenyl)ethanethioic S-acid
SMILESCC(=O)Nc1ccccc1CC(=O)S
InChIInChI=1S/C10H11NO2S/c1-7(12)11-9-5-3-2-4-8(9)6-10(13)14/h2-5H,6H2,1H3,(H,11,12)(H,13,14)
InChIKeyXALWMALJEHANLU-UHFFFAOYSA-N
MW209.27 g/mol
LogP1.64
Rot. Bonds3

About 2-(2-acetamidophenyl)ethanethioic S-acid

2-(2-acetamidophenyl)ethanethioic S-acid (PubChem CID 21276599) has the molecular formula C10H11NO2S and a molecular weight of 209.27 g/mol. Its IUPAC name is 2-(2-acetamidophenyl)ethanethioic S-acid.

Molecular Properties

Compound Name2-(2-acetamidophenyl)ethanethioic S-acid
PubChem CID21276599
Molecular FormulaC10H11NO2S
Molecular Weight209.27 g/mol
Exact Mass209.05
IUPAC Name2-(2-acetamidophenyl)ethanethioic S-acid
SMILESCC(=O)Nc1ccccc1CC(=O)S
InChIInChI=1S/C10H11NO2S/c1-7(12)11-9-5-3-2-4-8(9)6-10(13)14/h2-5H,6H2,1H3,(H,11,12)(H,13,14)
InChIKeyXALWMALJEHANLU-UHFFFAOYSA-N
XLogP1.64
TPSA46.17 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2-methylprop-2-enyl)phenyl]acetamide
CID 102600118
ethane;N-[2-(hydroxymethyl)phenyl]acetamide
CID 91162619
N-[2-(hydroxymethyl)phenyl]acetamide;hydrochloride
CID 142950008
N-[2-[(dimethylamino)methyl]phenyl]acetamide;ethane
CID 142252989
N-[2-[(2-acetamidophenyl)methylsulfonylmethyl]phenyl]acetamide
CID 154198848
ethane;N-(2-propylphenyl)acetamide
CID 142804217
(2-acetamidophenyl)methanesulfinic acid
CID 135349764
N-(2-prop-2-ynylphenyl)acetamide
CID 57178754
N-[2-[(tert-butylamino)methyl]phenyl]acetamide
CID 66385215
N-[2-(4-hydroxybutyl)phenyl]acetamide
CID 105460610
N-[2-[(2-ethylanilino)methyl]phenyl]acetamide
CID 66385432
N-[2-[[3-(dimethylamino)propylamino]methyl]phenyl]acetamide
CID 66385636

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetamidophenyl)ethanethioic S-acid?
The IUPAC name of 2-(2-acetamidophenyl)ethanethioic S-acid (CID 21276599) is 2-(2-acetamidophenyl)ethanethioic S-acid.
What is the SMILES notation for 2-(2-acetamidophenyl)ethanethioic S-acid?
The canonical SMILES for 2-(2-acetamidophenyl)ethanethioic S-acid is CC(=O)Nc1ccccc1CC(=O)S.
What is the InChIKey of 2-(2-acetamidophenyl)ethanethioic S-acid?
The InChIKey is XALWMALJEHANLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2S/c1-7(12)11-9-5-3-2-4-8(9)6-10(13)14/h2-5H,6H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 2-(2-acetamidophenyl)ethanethioic S-acid?
2-(2-acetamidophenyl)ethanethioic S-acid has a molecular weight of 209.27 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetamidophenyl)ethanethioic S-acid is sourced from PubChem (CID 21276599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).