3-(2-aminophenyl)sulfanylpentane-2,4-dione

C11H13NO2S — CID 14955953

IUPAC3-(2-aminophenyl)sulfanylpentane-2,4-dione
SMILESCC(=O)C(Sc1ccccc1N)C(C)=O
InChIInChI=1S/C11H13NO2S/c1-7(13)11(8(2)14)15-10-6-4-3-5-9(10)12/h3-6,11H,12H2,1-2H3
InChIKeyOLVWFRMLLKOMAF-UHFFFAOYSA-N
MW223.30 g/mol
LogP1.91
Rot. Bonds4

About 3-(2-aminophenyl)sulfanylpentane-2,4-dione

3-(2-aminophenyl)sulfanylpentane-2,4-dione (PubChem CID 14955953) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is 3-(2-aminophenyl)sulfanylpentane-2,4-dione.

Molecular Properties

Compound Name3-(2-aminophenyl)sulfanylpentane-2,4-dione
PubChem CID14955953
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC Name3-(2-aminophenyl)sulfanylpentane-2,4-dione
SMILESCC(=O)C(Sc1ccccc1N)C(C)=O
InChIInChI=1S/C11H13NO2S/c1-7(13)11(8(2)14)15-10-6-4-3-5-9(10)12/h3-6,11H,12H2,1-2H3
InChIKeyOLVWFRMLLKOMAF-UHFFFAOYSA-N
XLogP1.91
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(Methylthio)aniline
CID 76337
2-(Isopropylthio)aniline
CID 13852720
1-((2-Nitrophenyl)sulfanyl)propan-2-one
CID 822986
2-(Ethylthio)aniline
CID 10149009
2-(Propane-2-sulfonyl)aniline
CID 12646366
1-[(2-Nitrophenyl)sulfanyl]butan-2-one
CID 62040865
2-(2-Aminophenyl)sulfanylethanol
CID 230573
Methyl 3-((4-aminophenyl)sulfanyl)propanoate
CID 14790237
2-(Cyclopentylthio)aniline
CID 24700926
[2-(Isopropylthio)phenyl]amine hydrochloride
CID 45596039
3-(2-Aminophenylthio)propanoic acid
CID 290499
2-(Allylthio)aniline
CID 4962286

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)sulfanylpentane-2,4-dione?
The IUPAC name of 3-(2-aminophenyl)sulfanylpentane-2,4-dione (CID 14955953) is 3-(2-aminophenyl)sulfanylpentane-2,4-dione.
What is the SMILES notation for 3-(2-aminophenyl)sulfanylpentane-2,4-dione?
The canonical SMILES for 3-(2-aminophenyl)sulfanylpentane-2,4-dione is CC(=O)C(Sc1ccccc1N)C(C)=O.
What is the InChIKey of 3-(2-aminophenyl)sulfanylpentane-2,4-dione?
The InChIKey is OLVWFRMLLKOMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S/c1-7(13)11(8(2)14)15-10-6-4-3-5-9(10)12/h3-6,11H,12H2,1-2H3.
What are the key properties of 3-(2-aminophenyl)sulfanylpentane-2,4-dione?
3-(2-aminophenyl)sulfanylpentane-2,4-dione has a molecular weight of 223.30 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)sulfanylpentane-2,4-dione is sourced from PubChem (CID 14955953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).