6-(3-acetyl-2-aminophenyl)-5-methylsulfanylhexan-2-one

C15H21NO2S — CID 166750171

IUPAC6-(3-acetyl-2-aminophenyl)-5-methylsulfanylhexan-2-one
SMILESCSC(CCC(C)=O)Cc1cccc(C(C)=O)c1N
InChIInChI=1S/C15H21NO2S/c1-10(17)7-8-13(19-3)9-12-5-4-6-14(11(2)18)15(12)16/h4-6,13H,7-9,16H2,1-3H3
InChIKeyIKAOHASFVTVXCR-UHFFFAOYSA-N
MW279.41 g/mol
LogP3.11
Rot. Bonds7

About 6-(3-acetyl-2-aminophenyl)-5-methylsulfanylhexan-2-one

6-(3-acetyl-2-aminophenyl)-5-methylsulfanylhexan-2-one (PubChem CID 166750171) has the molecular formula C15H21NO2S and a molecular weight of 279.41 g/mol. Its IUPAC name is 6-(3-acetyl-2-aminophenyl)-5-methylsulfanylhexan-2-one.

Molecular Properties

Compound Name6-(3-acetyl-2-aminophenyl)-5-methylsulfanylhexan-2-one
PubChem CID166750171
Molecular FormulaC15H21NO2S
Molecular Weight279.41 g/mol
Exact Mass279.13
IUPAC Name6-(3-acetyl-2-aminophenyl)-5-methylsulfanylhexan-2-one
SMILESCSC(CCC(C)=O)Cc1cccc(C(C)=O)c1N
InChIInChI=1S/C15H21NO2S/c1-10(17)7-8-13(19-3)9-12-5-4-6-14(11(2)18)15(12)16/h4-6,13H,7-9,16H2,1-3H3
InChIKeyIKAOHASFVTVXCR-UHFFFAOYSA-N
XLogP3.11
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3-acetyl-2-aminophenyl)-5-methylsulfanylhexan-2-one?
The IUPAC name of 6-(3-acetyl-2-aminophenyl)-5-methylsulfanylhexan-2-one (CID 166750171) is 6-(3-acetyl-2-aminophenyl)-5-methylsulfanylhexan-2-one.
What is the SMILES notation for 6-(3-acetyl-2-aminophenyl)-5-methylsulfanylhexan-2-one?
The canonical SMILES for 6-(3-acetyl-2-aminophenyl)-5-methylsulfanylhexan-2-one is CSC(CCC(C)=O)Cc1cccc(C(C)=O)c1N.
What is the InChIKey of 6-(3-acetyl-2-aminophenyl)-5-methylsulfanylhexan-2-one?
The InChIKey is IKAOHASFVTVXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-10(17)7-8-13(19-3)9-12-5-4-6-14(11(2)18)15(12)16/h4-6,13H,7-9,16H2,1-3H3.
What are the key properties of 6-(3-acetyl-2-aminophenyl)-5-methylsulfanylhexan-2-one?
6-(3-acetyl-2-aminophenyl)-5-methylsulfanylhexan-2-one has a molecular weight of 279.41 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-acetyl-2-aminophenyl)-5-methylsulfanylhexan-2-one is sourced from PubChem (CID 166750171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).