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

C24H33NOS — CID 158586345

IUPAC1-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-ethylphenyl]ethyl]phenyl]ethanone
SMILESCCc1cc(C(C)(C)C)cc(CCc2cccc(C(C)=O)c2)c1SCCN
InChIInChI=1S/C24H33NOS/c1-6-19-15-22(24(3,4)5)16-21(23(19)27-13-12-25)11-10-18-8-7-9-20(14-18)17(2)26/h7-9,14-16H,6,10-13,25H2,1-5H3
InChIKeyHTWIVZDLKPPLTO-UHFFFAOYSA-N
MW383.60 g/mol
LogP5.59
Rot. Bonds8

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

1-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-ethylphenyl]ethyl]phenyl]ethanone (PubChem CID 158586345) has the molecular formula C24H33NOS and a molecular weight of 383.60 g/mol. Its IUPAC name is 1-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-ethylphenyl]ethyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-ethylphenyl]ethyl]phenyl]ethanone
PubChem CID158586345
Molecular FormulaC24H33NOS
Molecular Weight383.60 g/mol
Exact Mass383.23
IUPAC Name1-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-ethylphenyl]ethyl]phenyl]ethanone
SMILESCCc1cc(C(C)(C)C)cc(CCc2cccc(C(C)=O)c2)c1SCCN
InChIInChI=1S/C24H33NOS/c1-6-19-15-22(24(3,4)5)16-21(23(19)27-13-12-25)11-10-18-8-7-9-20(14-18)17(2)26/h7-9,14-16H,6,10-13,25H2,1-5H3
InChIKeyHTWIVZDLKPPLTO-UHFFFAOYSA-N
XLogP5.59
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.60
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-{[(2-Aminoethyl)sulfanyl](Diphenyl)methyl}phenyl)ethanone
CID 57326580
8-tert-Butyl-4,4-dimethyl-6-(1-oxopentyl)-thiochromane
CID 10615540
1-[4-[2-Aminoethylsulfanyl(diphenyl)methyl]phenyl]ethanone
CID 57326676
(5-Ethyl-2-methylsulfanylphenyl)-phenylmethanone
CID 13838780
2-[(3-Acetylphenyl)-diphenylmethyl]sulfanylethylazanium
CID 72200771
Ketone, 9-(3-(dimethylamino)propylidene)thioxanthen-2-yl methyl, hydrochloride
CID 6434860
2-(2-Aminoethylsulfanyl)-1,2,2-triphenylethanone
CID 66572226
1-[4-(2,6-Dimethylphenyl)sulfanylphenyl]ethanone
CID 51033171
9H-Thioxanthen-9-one, 2-(1,1-dimethylethyl)-
CID 15593710
[2-(2-Aminoethylsulfanyl)-5-(trifluoromethyl)phenyl]-phenylmethanone
CID 157367240
1-{5-Methyl-2-[(4-methylphenyl)sulfanyl]phenyl}ethan-1-one
CID 320096
1-Phenyl-2-(2,4,6-trimethylphenyl)sulfanylethanone
CID 11161558

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-ethylphenyl]ethyl]phenyl]ethanone?
The IUPAC name of 1-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-ethylphenyl]ethyl]phenyl]ethanone (CID 158586345) is 1-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-ethylphenyl]ethyl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-ethylphenyl]ethyl]phenyl]ethanone?
The canonical SMILES for 1-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-ethylphenyl]ethyl]phenyl]ethanone is CCc1cc(C(C)(C)C)cc(CCc2cccc(C(C)=O)c2)c1SCCN.
What is the InChIKey of 1-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-ethylphenyl]ethyl]phenyl]ethanone?
The InChIKey is HTWIVZDLKPPLTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NOS/c1-6-19-15-22(24(3,4)5)16-21(23(19)27-13-12-25)11-10-18-8-7-9-20(14-18)17(2)26/h7-9,14-16H,6,10-13,25H2,1-5H3.
What are the key properties of 1-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-ethylphenyl]ethyl]phenyl]ethanone?
1-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-ethylphenyl]ethyl]phenyl]ethanone has a molecular weight of 383.60 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-ethylphenyl]ethyl]phenyl]ethanone is sourced from PubChem (CID 158586345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).