1-(2-aminophenyl)-2-methylsulfinylethanone

C9H11NO2S — CID 14358427

IUPAC1-(2-aminophenyl)-2-methylsulfinylethanone
SMILESCS(=O)CC(=O)c1ccccc1N
InChIInChI=1S/C9H11NO2S/c1-13(12)6-9(11)7-4-2-3-5-8(7)10/h2-5H,6,10H2,1H3
InChIKeyIBACENMHJHCXAE-UHFFFAOYSA-N
MW197.26 g/mol
LogP0.83
Rot. Bonds3

About 1-(2-aminophenyl)-2-methylsulfinylethanone

1-(2-aminophenyl)-2-methylsulfinylethanone (PubChem CID 14358427) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is 1-(2-aminophenyl)-2-methylsulfinylethanone.

Molecular Properties

Compound Name1-(2-aminophenyl)-2-methylsulfinylethanone
PubChem CID14358427
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC Name1-(2-aminophenyl)-2-methylsulfinylethanone
SMILESCS(=O)CC(=O)c1ccccc1N
InChIInChI=1S/C9H11NO2S/c1-13(12)6-9(11)7-4-2-3-5-8(7)10/h2-5H,6,10H2,1H3
InChIKeyIBACENMHJHCXAE-UHFFFAOYSA-N
XLogP0.83
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(6-amino(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-2-chloro(1,2-13C2)ethanone
CID 169433412
1-(2-aminophenyl)pentadecan-1-one
CID 101449964
1-(2-aminophenyl)octan-1-one
CID 64829239
1-(2-aminophenyl)but-3-yn-1-one
CID 64831983
1-(2-aminophenyl)-2-(2-methylphenyl)ethanone
CID 64832569
1-(2-aminophenyl)-2-(4-methoxyphenyl)ethanone
CID 15573867
5-(2-aminophenyl)-5-oxopentanoic acid
CID 14382100
3-(2-aminophenyl)-3-oxopropanenitrile
CID 15723623
4-(2-aminophenyl)-2,4-dioxobutanoic acid
CID 472
4-amino-1-(2-aminophenyl)butan-1-one
CID 54530410
1-(2-aminophenyl)-3-trimethylsilylpropan-1-one;hydrochloride
CID 86718836
methyl 5-(2-aminophenyl)-5-oxopentanoate
CID 14382097

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminophenyl)-2-methylsulfinylethanone?
The IUPAC name of 1-(2-aminophenyl)-2-methylsulfinylethanone (CID 14358427) is 1-(2-aminophenyl)-2-methylsulfinylethanone.
What is the SMILES notation for 1-(2-aminophenyl)-2-methylsulfinylethanone?
The canonical SMILES for 1-(2-aminophenyl)-2-methylsulfinylethanone is CS(=O)CC(=O)c1ccccc1N.
What is the InChIKey of 1-(2-aminophenyl)-2-methylsulfinylethanone?
The InChIKey is IBACENMHJHCXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S/c1-13(12)6-9(11)7-4-2-3-5-8(7)10/h2-5H,6,10H2,1H3.
What are the key properties of 1-(2-aminophenyl)-2-methylsulfinylethanone?
1-(2-aminophenyl)-2-methylsulfinylethanone has a molecular weight of 197.26 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminophenyl)-2-methylsulfinylethanone is sourced from PubChem (CID 14358427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).