2-(octylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-one

C20H33NOS — CID 70589720

IUPAC2-(octylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-one
SMILESCCCCCCCCNC(C)C(=O)c1ccc(SC(C)C)cc1
InChIInChI=1S/C20H33NOS/c1-5-6-7-8-9-10-15-21-17(4)20(22)18-11-13-19(14-12-18)23-16(2)3/h11-14,16-17,21H,5-10,15H2,1-4H3
InChIKeyRDYOBWATJFELLY-UHFFFAOYSA-N
MW335.56 g/mol
LogP5.71
Rot. Bonds12

About 2-(octylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-one

2-(octylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-one (PubChem CID 70589720) has the molecular formula C20H33NOS and a molecular weight of 335.56 g/mol. Its IUPAC name is 2-(octylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-one.

Molecular Properties

Compound Name2-(octylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-one
PubChem CID70589720
Molecular FormulaC20H33NOS
Molecular Weight335.56 g/mol
Exact Mass335.23
IUPAC Name2-(octylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-one
SMILESCCCCCCCCNC(C)C(=O)c1ccc(SC(C)C)cc1
InChIInChI=1S/C20H33NOS/c1-5-6-7-8-9-10-15-21-17(4)20(22)18-11-13-19(14-12-18)23-16(2)3/h11-14,16-17,21H,5-10,15H2,1-4H3
InChIKeyRDYOBWATJFELLY-UHFFFAOYSA-N
XLogP5.71
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.56
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(octylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-one?
The IUPAC name of 2-(octylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-one (CID 70589720) is 2-(octylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-one.
What is the SMILES notation for 2-(octylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-one?
The canonical SMILES for 2-(octylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-one is CCCCCCCCNC(C)C(=O)c1ccc(SC(C)C)cc1.
What is the InChIKey of 2-(octylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-one?
The InChIKey is RDYOBWATJFELLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NOS/c1-5-6-7-8-9-10-15-21-17(4)20(22)18-11-13-19(14-12-18)23-16(2)3/h11-14,16-17,21H,5-10,15H2,1-4H3.
What are the key properties of 2-(octylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-one?
2-(octylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-one has a molecular weight of 335.56 g/mol, XLogP of 5.71, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(octylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-one is sourced from PubChem (CID 70589720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).