3-amino-1-[3-(2-ethylbutylsulfanyl)phenyl]propan-1-one

C15H23NOS — CID 45138859

IUPAC3-amino-1-[3-(2-ethylbutylsulfanyl)phenyl]propan-1-one
SMILESCCC(CC)CSc1cccc(C(=O)CCN)c1
InChIInChI=1S/C15H23NOS/c1-3-12(4-2)11-18-14-7-5-6-13(10-14)15(17)8-9-16/h5-7,10,12H,3-4,8-9,11,16H2,1-2H3
InChIKeyQVTGMINFUBQPLX-UHFFFAOYSA-N
MW265.42 g/mol
LogP3.75
Rot. Bonds8

About 3-amino-1-[3-(2-ethylbutylsulfanyl)phenyl]propan-1-one

3-amino-1-[3-(2-ethylbutylsulfanyl)phenyl]propan-1-one (PubChem CID 45138859) has the molecular formula C15H23NOS and a molecular weight of 265.42 g/mol. Its IUPAC name is 3-amino-1-[3-(2-ethylbutylsulfanyl)phenyl]propan-1-one.

Molecular Properties

Compound Name3-amino-1-[3-(2-ethylbutylsulfanyl)phenyl]propan-1-one
PubChem CID45138859
Molecular FormulaC15H23NOS
Molecular Weight265.42 g/mol
Exact Mass265.15
IUPAC Name3-amino-1-[3-(2-ethylbutylsulfanyl)phenyl]propan-1-one
SMILESCCC(CC)CSc1cccc(C(=O)CCN)c1
InChIInChI=1S/C15H23NOS/c1-3-12(4-2)11-18-14-7-5-6-13(10-14)15(17)8-9-16/h5-7,10,12H,3-4,8-9,11,16H2,1-2H3
InChIKeyQVTGMINFUBQPLX-UHFFFAOYSA-N
XLogP3.75
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.42
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[3-(2-ethylbutylsulfanyl)phenyl]propan-1-one?
The IUPAC name of 3-amino-1-[3-(2-ethylbutylsulfanyl)phenyl]propan-1-one (CID 45138859) is 3-amino-1-[3-(2-ethylbutylsulfanyl)phenyl]propan-1-one.
What is the SMILES notation for 3-amino-1-[3-(2-ethylbutylsulfanyl)phenyl]propan-1-one?
The canonical SMILES for 3-amino-1-[3-(2-ethylbutylsulfanyl)phenyl]propan-1-one is CCC(CC)CSc1cccc(C(=O)CCN)c1.
What is the InChIKey of 3-amino-1-[3-(2-ethylbutylsulfanyl)phenyl]propan-1-one?
The InChIKey is QVTGMINFUBQPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NOS/c1-3-12(4-2)11-18-14-7-5-6-13(10-14)15(17)8-9-16/h5-7,10,12H,3-4,8-9,11,16H2,1-2H3.
What are the key properties of 3-amino-1-[3-(2-ethylbutylsulfanyl)phenyl]propan-1-one?
3-amino-1-[3-(2-ethylbutylsulfanyl)phenyl]propan-1-one has a molecular weight of 265.42 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[3-(2-ethylbutylsulfanyl)phenyl]propan-1-one is sourced from PubChem (CID 45138859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).