1-(3-acetyl-4-amino-2-methylsulfanylphenyl)ethanone

C11H13NO2S — CID 67659453

IUPAC1-(3-acetyl-4-amino-2-methylsulfanylphenyl)ethanone
SMILESCSc1c(C(C)=O)ccc(N)c1C(C)=O
InChIInChI=1S/C11H13NO2S/c1-6(13)8-4-5-9(12)10(7(2)14)11(8)15-3/h4-5H,12H2,1-3H3
InChIKeyRMKDRMBNFRINDZ-UHFFFAOYSA-N
MW223.30 g/mol
LogP2.40
Rot. Bonds3

About 1-(3-acetyl-4-amino-2-methylsulfanylphenyl)ethanone

1-(3-acetyl-4-amino-2-methylsulfanylphenyl)ethanone (PubChem CID 67659453) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is 1-(3-acetyl-4-amino-2-methylsulfanylphenyl)ethanone.

Molecular Properties

Compound Name1-(3-acetyl-4-amino-2-methylsulfanylphenyl)ethanone
PubChem CID67659453
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC Name1-(3-acetyl-4-amino-2-methylsulfanylphenyl)ethanone
SMILESCSc1c(C(C)=O)ccc(N)c1C(C)=O
InChIInChI=1S/C11H13NO2S/c1-6(13)8-4-5-9(12)10(7(2)14)11(8)15-3/h4-5H,12H2,1-3H3
InChIKeyRMKDRMBNFRINDZ-UHFFFAOYSA-N
XLogP2.40
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(6-amino-3-fluoro-2-hydroxyphenyl)ethanone
CID 171017806
1-(2-chloro-4-fluoro-3-methylsulfanylphenyl)ethanone
CID 171367885
1-(3-methoxy-2-methylsulfanylphenyl)ethanone
CID 117286399
1-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-methylsulfanylphenyl]ethanone
CID 134891503
1-(3-amino-6-fluoro-2-hydroxyphenyl)ethanone
CID 131372695
1-(3-amino-6-hydroxy-2-iodophenyl)ethanone
CID 131324658
1-(3-acetyl-2-amino-4-methoxyphenyl)ethanone
CID 151811277
1-(4-amino-3-methylsulfanylphenyl)ethanone
CID 116998547
1-(3-amino-2-chloro-6-fluorophenyl)ethanone
CID 83410231
1-(4-amino-5,6,7,8-tetrahydronaphthalen-1-yl)ethanone
CID 53402832
1-(6-aminopyren-1-yl)ethanone
CID 71370113
1-(2-amino-3-hydroxyphenyl)ethanone;2-aminophenol
CID 174453955

Frequently Asked Questions

What is the IUPAC name of 1-(3-acetyl-4-amino-2-methylsulfanylphenyl)ethanone?
The IUPAC name of 1-(3-acetyl-4-amino-2-methylsulfanylphenyl)ethanone (CID 67659453) is 1-(3-acetyl-4-amino-2-methylsulfanylphenyl)ethanone.
What is the SMILES notation for 1-(3-acetyl-4-amino-2-methylsulfanylphenyl)ethanone?
The canonical SMILES for 1-(3-acetyl-4-amino-2-methylsulfanylphenyl)ethanone is CSc1c(C(C)=O)ccc(N)c1C(C)=O.
What is the InChIKey of 1-(3-acetyl-4-amino-2-methylsulfanylphenyl)ethanone?
The InChIKey is RMKDRMBNFRINDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S/c1-6(13)8-4-5-9(12)10(7(2)14)11(8)15-3/h4-5H,12H2,1-3H3.
What are the key properties of 1-(3-acetyl-4-amino-2-methylsulfanylphenyl)ethanone?
1-(3-acetyl-4-amino-2-methylsulfanylphenyl)ethanone has a molecular weight of 223.30 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetyl-4-amino-2-methylsulfanylphenyl)ethanone is sourced from PubChem (CID 67659453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).