2-acetamido-2-phenylethanethioic S-acid

C10H11NO2S — CID 54058419

IUPAC2-acetamido-2-phenylethanethioic S-acid
SMILESCC(=O)NC(C(=O)S)c1ccccc1
InChIInChI=1S/C10H11NO2S/c1-7(12)11-9(10(13)14)8-5-3-2-4-6-8/h2-6,9H,1H3,(H,11,12)(H,13,14)
InChIKeyLXXPELJVBMEINT-UHFFFAOYSA-N
MW209.27 g/mol
LogP1.32
Rot. Bonds3

About 2-acetamido-2-phenylethanethioic S-acid

2-acetamido-2-phenylethanethioic S-acid (PubChem CID 54058419) has the molecular formula C10H11NO2S and a molecular weight of 209.27 g/mol. Its IUPAC name is 2-acetamido-2-phenylethanethioic S-acid.

Molecular Properties

Compound Name2-acetamido-2-phenylethanethioic S-acid
PubChem CID54058419
Molecular FormulaC10H11NO2S
Molecular Weight209.27 g/mol
Exact Mass209.05
IUPAC Name2-acetamido-2-phenylethanethioic S-acid
SMILESCC(=O)NC(C(=O)S)c1ccccc1
InChIInChI=1S/C10H11NO2S/c1-7(12)11-9(10(13)14)8-5-3-2-4-6-8/h2-6,9H,1H3,(H,11,12)(H,13,14)
InChIKeyLXXPELJVBMEINT-UHFFFAOYSA-N
XLogP1.32
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 ≤ 51.32
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-[(1R)-3-methyl-2-oxo-1-phenylbutyl]acetamide
CID 59237081
methyl (2R)-2-acetamido-2-phenylacetate
CID 10921683
N-(2-oxo-1,4-diphenylbut-3-enyl)acetamide
CID 71375700
2-phenyl-2-[(2-phenylacetyl)amino]ethanethioic S-acid
CID 54430659
[(R)-acetamido(phenyl)methyl]phosphonic acid
CID 18634539
[acetamido(phenyl)methyl]phosphonic acid
CID 12726207
butyl (2R)-2-acetamido-2-phenylacetate
CID 11096964
(2S)-2-(2-methylprop-2-enoylamino)-2-phenylacetic acid
CID 22846521
N-(2-oxo-1-phenyl-3-pyrrolidin-1-ylpropyl)acetamide
CID 57274046
(1S)-1-(methylamino)-1-phenylpropan-2-one
CID 59960222
N-[(1S)-2,2-difluoro-1-phenylethyl]acetamide
CID 129415662
N-(1-phenylprop-2-ynyl)acetamide
CID 15014547

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-2-phenylethanethioic S-acid?
The IUPAC name of 2-acetamido-2-phenylethanethioic S-acid (CID 54058419) is 2-acetamido-2-phenylethanethioic S-acid.
What is the SMILES notation for 2-acetamido-2-phenylethanethioic S-acid?
The canonical SMILES for 2-acetamido-2-phenylethanethioic S-acid is CC(=O)NC(C(=O)S)c1ccccc1.
What is the InChIKey of 2-acetamido-2-phenylethanethioic S-acid?
The InChIKey is LXXPELJVBMEINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2S/c1-7(12)11-9(10(13)14)8-5-3-2-4-6-8/h2-6,9H,1H3,(H,11,12)(H,13,14).
What are the key properties of 2-acetamido-2-phenylethanethioic S-acid?
2-acetamido-2-phenylethanethioic S-acid has a molecular weight of 209.27 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-2-phenylethanethioic S-acid is sourced from PubChem (CID 54058419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).