2-amino-4-ethyl-1-tritylsulfanyloctan-3-one

C29H35NOS — CID 118477113

IUPAC2-amino-4-ethyl-1-tritylsulfanyloctan-3-one
SMILESCCCCC(CC)C(=O)C(N)CSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H35NOS/c1-3-5-15-23(4-2)28(31)27(30)22-32-29(24-16-9-6-10-17-24,25-18-11-7-12-19-25)26-20-13-8-14-21-26/h6-14,16-21,23,27H,3-5,15,22,30H2,1-2H3
InChIKeyAICNGBUEVHLRAY-UHFFFAOYSA-N
MW445.67 g/mol
LogP6.82
Rot. Bonds12

About 2-amino-4-ethyl-1-tritylsulfanyloctan-3-one

2-amino-4-ethyl-1-tritylsulfanyloctan-3-one (PubChem CID 118477113) has the molecular formula C29H35NOS and a molecular weight of 445.67 g/mol. Its IUPAC name is 2-amino-4-ethyl-1-tritylsulfanyloctan-3-one.

Molecular Properties

Compound Name2-amino-4-ethyl-1-tritylsulfanyloctan-3-one
PubChem CID118477113
Molecular FormulaC29H35NOS
Molecular Weight445.67 g/mol
Exact Mass445.24
IUPAC Name2-amino-4-ethyl-1-tritylsulfanyloctan-3-one
SMILESCCCCC(CC)C(=O)C(N)CSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H35NOS/c1-3-5-15-23(4-2)28(31)27(30)22-32-29(24-16-9-6-10-17-24,25-18-11-7-12-19-25)26-20-13-8-14-21-26/h6-14,16-21,23,27H,3-5,15,22,30H2,1-2H3
InChIKeyAICNGBUEVHLRAY-UHFFFAOYSA-N
XLogP6.82
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.67
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-3-((triphenylmethyl)sulfanyl)propanamide
CID 44432703
1-(3-{[(2-Aminoethyl)sulfanyl](Diphenyl)methyl}phenyl)ethanone
CID 57326580
1-[4-[2-Aminoethylsulfanyl(diphenyl)methyl]phenyl]ethanone
CID 57326676
(5S,7S)-7-amino-5-benzylsulfanyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;hydrochloride
CID 66560596
(2R)-2-azaniumyl-3-tritylsulfanylpropanoate
CID 7058066
2-[(3-Acetylphenyl)-diphenylmethyl]sulfanylethylazanium
CID 72200771
(3R)-3-amino-4-[(4-hexylphenyl)-diphenylmethyl]sulfanylbutan-2-one
CID 57396160
2-(2-Aminoethylsulfanyl)-1,2,2-triphenylethanone
CID 66572226
Leucine thiobenzyl ester
CID 194782
4,6-diphenyl-3,4-dihydro-2H-thiopyran-3-carboxamide
CID 12459601
(2S)-2-amino-4,4,4-triphenylbutanethioic S-acid
CID 88738633
(2S)-2-azaniumyl-3-tritylsulfanylpropanoate
CID 7271795

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-ethyl-1-tritylsulfanyloctan-3-one?
The IUPAC name of 2-amino-4-ethyl-1-tritylsulfanyloctan-3-one (CID 118477113) is 2-amino-4-ethyl-1-tritylsulfanyloctan-3-one.
What is the SMILES notation for 2-amino-4-ethyl-1-tritylsulfanyloctan-3-one?
The canonical SMILES for 2-amino-4-ethyl-1-tritylsulfanyloctan-3-one is CCCCC(CC)C(=O)C(N)CSC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-amino-4-ethyl-1-tritylsulfanyloctan-3-one?
The InChIKey is AICNGBUEVHLRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NOS/c1-3-5-15-23(4-2)28(31)27(30)22-32-29(24-16-9-6-10-17-24,25-18-11-7-12-19-25)26-20-13-8-14-21-26/h6-14,16-21,23,27H,3-5,15,22,30H2,1-2H3.
What are the key properties of 2-amino-4-ethyl-1-tritylsulfanyloctan-3-one?
2-amino-4-ethyl-1-tritylsulfanyloctan-3-one has a molecular weight of 445.67 g/mol, XLogP of 6.82, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-ethyl-1-tritylsulfanyloctan-3-one is sourced from PubChem (CID 118477113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).