3-amino-1-[3-(cyclohexylmethylsulfinyl)phenyl]propan-1-one

C16H23NO2S — CID 59280882

IUPAC3-amino-1-[3-(cyclohexylmethylsulfinyl)phenyl]propan-1-one
SMILESNCCC(=O)c1cccc(S(=O)CC2CCCCC2)c1
InChIInChI=1S/C16H23NO2S/c17-10-9-16(18)14-7-4-8-15(11-14)20(19)12-13-5-2-1-3-6-13/h4,7-8,11,13H,1-3,5-6,9-10,12,17H2
InChIKeyIJROBFTXHPFPRI-UHFFFAOYSA-N
MW293.43 g/mol
LogP2.91
Rot. Bonds6

About 3-amino-1-[3-(cyclohexylmethylsulfinyl)phenyl]propan-1-one

3-amino-1-[3-(cyclohexylmethylsulfinyl)phenyl]propan-1-one (PubChem CID 59280882) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is 3-amino-1-[3-(cyclohexylmethylsulfinyl)phenyl]propan-1-one.

Molecular Properties

Compound Name3-amino-1-[3-(cyclohexylmethylsulfinyl)phenyl]propan-1-one
PubChem CID59280882
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Name3-amino-1-[3-(cyclohexylmethylsulfinyl)phenyl]propan-1-one
SMILESNCCC(=O)c1cccc(S(=O)CC2CCCCC2)c1
InChIInChI=1S/C16H23NO2S/c17-10-9-16(18)14-7-4-8-15(11-14)20(19)12-13-5-2-1-3-6-13/h4,7-8,11,13H,1-3,5-6,9-10,12,17H2
InChIKeyIJROBFTXHPFPRI-UHFFFAOYSA-N
XLogP2.91
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[3-(cyclohexylmethylsulfinyl)phenyl]propan-1-one?
The IUPAC name of 3-amino-1-[3-(cyclohexylmethylsulfinyl)phenyl]propan-1-one (CID 59280882) is 3-amino-1-[3-(cyclohexylmethylsulfinyl)phenyl]propan-1-one.
What is the SMILES notation for 3-amino-1-[3-(cyclohexylmethylsulfinyl)phenyl]propan-1-one?
The canonical SMILES for 3-amino-1-[3-(cyclohexylmethylsulfinyl)phenyl]propan-1-one is NCCC(=O)c1cccc(S(=O)CC2CCCCC2)c1.
What is the InChIKey of 3-amino-1-[3-(cyclohexylmethylsulfinyl)phenyl]propan-1-one?
The InChIKey is IJROBFTXHPFPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S/c17-10-9-16(18)14-7-4-8-15(11-14)20(19)12-13-5-2-1-3-6-13/h4,7-8,11,13H,1-3,5-6,9-10,12,17H2.
What are the key properties of 3-amino-1-[3-(cyclohexylmethylsulfinyl)phenyl]propan-1-one?
3-amino-1-[3-(cyclohexylmethylsulfinyl)phenyl]propan-1-one has a molecular weight of 293.43 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[3-(cyclohexylmethylsulfinyl)phenyl]propan-1-one is sourced from PubChem (CID 59280882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).