1-amino-4-phenyl-4-(3-phenylpropylsulfinyl)butan-2-one

C19H23NO2S — CID 174380779

IUPAC1-amino-4-phenyl-4-(3-phenylpropylsulfinyl)butan-2-one
SMILESNCC(=O)CC(c1ccccc1)S(=O)CCCc1ccccc1
InChIInChI=1S/C19H23NO2S/c20-15-18(21)14-19(17-11-5-2-6-12-17)23(22)13-7-10-16-8-3-1-4-9-16/h1-6,8-9,11-12,19H,7,10,13-15,20H2
InChIKeyOSBALMWCOLWKKA-UHFFFAOYSA-N
MW329.46 g/mol
LogP3.03
Rot. Bonds9

About 1-amino-4-phenyl-4-(3-phenylpropylsulfinyl)butan-2-one

1-amino-4-phenyl-4-(3-phenylpropylsulfinyl)butan-2-one (PubChem CID 174380779) has the molecular formula C19H23NO2S and a molecular weight of 329.46 g/mol. Its IUPAC name is 1-amino-4-phenyl-4-(3-phenylpropylsulfinyl)butan-2-one.

Molecular Properties

Compound Name1-amino-4-phenyl-4-(3-phenylpropylsulfinyl)butan-2-one
PubChem CID174380779
Molecular FormulaC19H23NO2S
Molecular Weight329.46 g/mol
Exact Mass329.14
IUPAC Name1-amino-4-phenyl-4-(3-phenylpropylsulfinyl)butan-2-one
SMILESNCC(=O)CC(c1ccccc1)S(=O)CCCc1ccccc1
InChIInChI=1S/C19H23NO2S/c20-15-18(21)14-19(17-11-5-2-6-12-17)23(22)13-7-10-16-8-3-1-4-9-16/h1-6,8-9,11-12,19H,7,10,13-15,20H2
InChIKeyOSBALMWCOLWKKA-UHFFFAOYSA-N
XLogP3.03
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.46
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-phenylpropylsulfinyl)butanoic acid
CID 66114813
1-amino-1,6-diphenylhexan-3-one
CID 116552978
1-(4-butylsulfinyl-2-oxo-4-phenylbutyl)azetidin-2-one
CID 67686017
2-methyl-3-(3-phenylpropylsulfinyl)propan-1-amine
CID 81201119
methyl (2S)-3-phenyl-2-(2-phenylethylsulfinylamino)propanoate
CID 15101946
(2S)-2,5-diphenylpentanoic acid
CID 7054365
8-amino-1-phenyloctan-4-one
CID 116571907
2-(3-aminopropyl)-6-phenylhexanoic acid
CID 114335136
1,3-diphenylpropyl carbamate
CID 154100927
methyl (2S,3R)-5-amino-2-benzyl-3-methyl-4-oxo-2-(6-phenylhexanoylamino)pentanoate
CID 67908563
1,9-diphenylnonan-5-one
CID 23467830
4-(4-phenylbutylsulfinyl)butylbenzene
CID 66797089

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-phenyl-4-(3-phenylpropylsulfinyl)butan-2-one?
The IUPAC name of 1-amino-4-phenyl-4-(3-phenylpropylsulfinyl)butan-2-one (CID 174380779) is 1-amino-4-phenyl-4-(3-phenylpropylsulfinyl)butan-2-one.
What is the SMILES notation for 1-amino-4-phenyl-4-(3-phenylpropylsulfinyl)butan-2-one?
The canonical SMILES for 1-amino-4-phenyl-4-(3-phenylpropylsulfinyl)butan-2-one is NCC(=O)CC(c1ccccc1)S(=O)CCCc1ccccc1.
What is the InChIKey of 1-amino-4-phenyl-4-(3-phenylpropylsulfinyl)butan-2-one?
The InChIKey is OSBALMWCOLWKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO2S/c20-15-18(21)14-19(17-11-5-2-6-12-17)23(22)13-7-10-16-8-3-1-4-9-16/h1-6,8-9,11-12,19H,7,10,13-15,20H2.
What are the key properties of 1-amino-4-phenyl-4-(3-phenylpropylsulfinyl)butan-2-one?
1-amino-4-phenyl-4-(3-phenylpropylsulfinyl)butan-2-one has a molecular weight of 329.46 g/mol, XLogP of 3.03, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-phenyl-4-(3-phenylpropylsulfinyl)butan-2-one is sourced from PubChem (CID 174380779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).