1-(3-acetylphenyl)-2-[2-(2-aminoethylsulfanyl)-3-ethyl-5-methylphenyl]ethanone

C21H25NO2S — CID 158234952

IUPAC1-(3-acetylphenyl)-2-[2-(2-aminoethylsulfanyl)-3-ethyl-5-methylphenyl]ethanone
SMILESCCc1cc(C)cc(CC(=O)c2cccc(C(C)=O)c2)c1SCCN
InChIInChI=1S/C21H25NO2S/c1-4-16-10-14(2)11-19(21(16)25-9-8-22)13-20(24)18-7-5-6-17(12-18)15(3)23/h5-7,10-12H,4,8-9,13,22H2,1-3H3
InChIKeyGEVQCFUYTABAEP-UHFFFAOYSA-N
MW355.50 g/mol
LogP4.24
Rot. Bonds8

About 1-(3-acetylphenyl)-2-[2-(2-aminoethylsulfanyl)-3-ethyl-5-methylphenyl]ethanone

1-(3-acetylphenyl)-2-[2-(2-aminoethylsulfanyl)-3-ethyl-5-methylphenyl]ethanone (PubChem CID 158234952) has the molecular formula C21H25NO2S and a molecular weight of 355.50 g/mol. Its IUPAC name is 1-(3-acetylphenyl)-2-[2-(2-aminoethylsulfanyl)-3-ethyl-5-methylphenyl]ethanone.

Molecular Properties

Compound Name1-(3-acetylphenyl)-2-[2-(2-aminoethylsulfanyl)-3-ethyl-5-methylphenyl]ethanone
PubChem CID158234952
Molecular FormulaC21H25NO2S
Molecular Weight355.50 g/mol
Exact Mass355.16
IUPAC Name1-(3-acetylphenyl)-2-[2-(2-aminoethylsulfanyl)-3-ethyl-5-methylphenyl]ethanone
SMILESCCc1cc(C)cc(CC(=O)c2cccc(C(C)=O)c2)c1SCCN
InChIInChI=1S/C21H25NO2S/c1-4-16-10-14(2)11-19(21(16)25-9-8-22)13-20(24)18-7-5-6-17(12-18)15(3)23/h5-7,10-12H,4,8-9,13,22H2,1-3H3
InChIKeyGEVQCFUYTABAEP-UHFFFAOYSA-N
XLogP4.24
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.50
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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2-[(3-Acetylphenyl)-diphenylmethyl]sulfanylethylazanium
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CID 43794036

Frequently Asked Questions

What is the IUPAC name of 1-(3-acetylphenyl)-2-[2-(2-aminoethylsulfanyl)-3-ethyl-5-methylphenyl]ethanone?
The IUPAC name of 1-(3-acetylphenyl)-2-[2-(2-aminoethylsulfanyl)-3-ethyl-5-methylphenyl]ethanone (CID 158234952) is 1-(3-acetylphenyl)-2-[2-(2-aminoethylsulfanyl)-3-ethyl-5-methylphenyl]ethanone.
What is the SMILES notation for 1-(3-acetylphenyl)-2-[2-(2-aminoethylsulfanyl)-3-ethyl-5-methylphenyl]ethanone?
The canonical SMILES for 1-(3-acetylphenyl)-2-[2-(2-aminoethylsulfanyl)-3-ethyl-5-methylphenyl]ethanone is CCc1cc(C)cc(CC(=O)c2cccc(C(C)=O)c2)c1SCCN.
What is the InChIKey of 1-(3-acetylphenyl)-2-[2-(2-aminoethylsulfanyl)-3-ethyl-5-methylphenyl]ethanone?
The InChIKey is GEVQCFUYTABAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2S/c1-4-16-10-14(2)11-19(21(16)25-9-8-22)13-20(24)18-7-5-6-17(12-18)15(3)23/h5-7,10-12H,4,8-9,13,22H2,1-3H3.
What are the key properties of 1-(3-acetylphenyl)-2-[2-(2-aminoethylsulfanyl)-3-ethyl-5-methylphenyl]ethanone?
1-(3-acetylphenyl)-2-[2-(2-aminoethylsulfanyl)-3-ethyl-5-methylphenyl]ethanone has a molecular weight of 355.50 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetylphenyl)-2-[2-(2-aminoethylsulfanyl)-3-ethyl-5-methylphenyl]ethanone is sourced from PubChem (CID 158234952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).