3-amino-4-phenyl-4-sulfanylbutan-2-one

C10H13NOS — CID 159734825

IUPAC3-amino-4-phenyl-4-sulfanylbutan-2-one
SMILESCC(=O)C(N)C(S)c1ccccc1
InChIInChI=1S/C10H13NOS/c1-7(12)9(11)10(13)8-5-3-2-4-6-8/h2-6,9-10,13H,11H2,1H3
InChIKeyIWYPMTKWBQARNT-UHFFFAOYSA-N
MW195.29 g/mol
LogP1.57
Rot. Bonds3

About 3-amino-4-phenyl-4-sulfanylbutan-2-one

3-amino-4-phenyl-4-sulfanylbutan-2-one (PubChem CID 159734825) has the molecular formula C10H13NOS and a molecular weight of 195.29 g/mol. Its IUPAC name is 3-amino-4-phenyl-4-sulfanylbutan-2-one.

Molecular Properties

Compound Name3-amino-4-phenyl-4-sulfanylbutan-2-one
PubChem CID159734825
Molecular FormulaC10H13NOS
Molecular Weight195.29 g/mol
Exact Mass195.07
IUPAC Name3-amino-4-phenyl-4-sulfanylbutan-2-one
SMILESCC(=O)C(N)C(S)c1ccccc1
InChIInChI=1S/C10H13NOS/c1-7(12)9(11)10(13)8-5-3-2-4-6-8/h2-6,9-10,13H,11H2,1H3
InChIKeyIWYPMTKWBQARNT-UHFFFAOYSA-N
XLogP1.57
TPSA43.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.29
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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(2R)-2-amino-4-phenyl-1-sulfanylpentan-3-one
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(2R,3S)-2-amino-3-phenylbutanethioic S-acid;hydrate;hydrochloride
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3-methylbutan-2-one;2-(2-methylpropanoylamino)-3-phenyl-3-sulfanylpropanoic acid
CID 162160697
sodium;(2S)-2-amino-2-phenylacetic acid;carbanide
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2-amino-2-phenylacetic acid;carbamic acid
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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-phenyl-4-sulfanylbutan-2-one?
The IUPAC name of 3-amino-4-phenyl-4-sulfanylbutan-2-one (CID 159734825) is 3-amino-4-phenyl-4-sulfanylbutan-2-one.
What is the SMILES notation for 3-amino-4-phenyl-4-sulfanylbutan-2-one?
The canonical SMILES for 3-amino-4-phenyl-4-sulfanylbutan-2-one is CC(=O)C(N)C(S)c1ccccc1.
What is the InChIKey of 3-amino-4-phenyl-4-sulfanylbutan-2-one?
The InChIKey is IWYPMTKWBQARNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NOS/c1-7(12)9(11)10(13)8-5-3-2-4-6-8/h2-6,9-10,13H,11H2,1H3.
What are the key properties of 3-amino-4-phenyl-4-sulfanylbutan-2-one?
3-amino-4-phenyl-4-sulfanylbutan-2-one has a molecular weight of 195.29 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-phenyl-4-sulfanylbutan-2-one is sourced from PubChem (CID 159734825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).