1-(3-acetylphenyl)-2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-ethylphenyl]ethanone

C24H31NO2S — CID 153193927

IUPAC1-(3-acetylphenyl)-2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-ethylphenyl]ethanone
SMILESCCc1cc(C(C)(C)C)cc(CC(=O)c2cccc(C(C)=O)c2)c1SCCN
InChIInChI=1S/C24H31NO2S/c1-6-17-13-21(24(3,4)5)14-20(23(17)28-11-10-25)15-22(27)19-9-7-8-18(12-19)16(2)26/h7-9,12-14H,6,10-11,15,25H2,1-5H3
InChIKeyWIPCANQNCVBDIW-UHFFFAOYSA-N
MW397.58 g/mol
LogP5.23
Rot. Bonds8

About 1-(3-acetylphenyl)-2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-ethylphenyl]ethanone

1-(3-acetylphenyl)-2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-ethylphenyl]ethanone (PubChem CID 153193927) has the molecular formula C24H31NO2S and a molecular weight of 397.58 g/mol. Its IUPAC name is 1-(3-acetylphenyl)-2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-ethylphenyl]ethanone.

Molecular Properties

Compound Name1-(3-acetylphenyl)-2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-ethylphenyl]ethanone
PubChem CID153193927
Molecular FormulaC24H31NO2S
Molecular Weight397.58 g/mol
Exact Mass397.21
IUPAC Name1-(3-acetylphenyl)-2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-ethylphenyl]ethanone
SMILESCCc1cc(C(C)(C)C)cc(CC(=O)c2cccc(C(C)=O)c2)c1SCCN
InChIInChI=1S/C24H31NO2S/c1-6-17-13-21(24(3,4)5)14-20(23(17)28-11-10-25)15-22(27)19-9-7-8-18(12-19)16(2)26/h7-9,12-14H,6,10-11,15,25H2,1-5H3
InChIKeyWIPCANQNCVBDIW-UHFFFAOYSA-N
XLogP5.23
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.58
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-{[(2-Aminoethyl)sulfanyl](Diphenyl)methyl}phenyl)ethanone
CID 57326580
2-[(3-Acetylphenyl)-diphenylmethyl]sulfanylethylazanium
CID 72200771
[2-(2-Aminoethylsulfanyl)-5-(trifluoromethyl)phenyl]-phenylmethanone
CID 157367240
1-Phenyl-2-(2,4,6-trimethylphenyl)sulfanylethanone
CID 11161558
[2-(2-Aminoethylsulfanyl)-5-(trifluoromethyl)phenyl]-phenylmethanone;hydrochloride
CID 157367239
1-Phenyl-3-(2,4,6-trimethylphenyl)sulfinylpropan-1-one
CID 10494469
1-Phenyl-3-(2,4,6-trimethylphenyl)sulfanylpropan-1-one
CID 10589144
1-Phenyl-3-[2,4,6-tri(propan-2-yl)phenyl]sulfanylpropan-1-one
CID 10595240
3-tert-butyl-6H-benzo[b][1]benzothiepin-5-one
CID 21415424
6-Tert-butyl-4-oxothiochromene-2-carboxamide
CID 21563717
[4-(2-Aminoethylsulfanyl)phenyl]-phenylmethanone
CID 54318214
[4-(3-Aminopropylsulfanyl)phenyl]-phenylmethanone
CID 54449390

Frequently Asked Questions

What is the IUPAC name of 1-(3-acetylphenyl)-2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-ethylphenyl]ethanone?
The IUPAC name of 1-(3-acetylphenyl)-2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-ethylphenyl]ethanone (CID 153193927) is 1-(3-acetylphenyl)-2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-ethylphenyl]ethanone.
What is the SMILES notation for 1-(3-acetylphenyl)-2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-ethylphenyl]ethanone?
The canonical SMILES for 1-(3-acetylphenyl)-2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-ethylphenyl]ethanone is CCc1cc(C(C)(C)C)cc(CC(=O)c2cccc(C(C)=O)c2)c1SCCN.
What is the InChIKey of 1-(3-acetylphenyl)-2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-ethylphenyl]ethanone?
The InChIKey is WIPCANQNCVBDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO2S/c1-6-17-13-21(24(3,4)5)14-20(23(17)28-11-10-25)15-22(27)19-9-7-8-18(12-19)16(2)26/h7-9,12-14H,6,10-11,15,25H2,1-5H3.
What are the key properties of 1-(3-acetylphenyl)-2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-ethylphenyl]ethanone?
1-(3-acetylphenyl)-2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-ethylphenyl]ethanone has a molecular weight of 397.58 g/mol, XLogP of 5.23, 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)-5-tert-butyl-3-ethylphenyl]ethanone is sourced from PubChem (CID 153193927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).