5-hydroxy-1-(2-phenylsulfanylethyl)azepan-2-one

C14H19NO2S — CID 24789391

IUPAC5-hydroxy-1-(2-phenylsulfanylethyl)azepan-2-one
SMILESO=C1CCC(O)CCN1CCSc1ccccc1
InChIInChI=1S/C14H19NO2S/c16-12-6-7-14(17)15(9-8-12)10-11-18-13-4-2-1-3-5-13/h1-5,12,16H,6-11H2
InChIKeyBIKGYNDBIAVRBG-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.15
Rot. Bonds4

About 5-hydroxy-1-(2-phenylsulfanylethyl)azepan-2-one

5-hydroxy-1-(2-phenylsulfanylethyl)azepan-2-one (PubChem CID 24789391) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is 5-hydroxy-1-(2-phenylsulfanylethyl)azepan-2-one.

Molecular Properties

Compound Name5-hydroxy-1-(2-phenylsulfanylethyl)azepan-2-one
PubChem CID24789391
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name5-hydroxy-1-(2-phenylsulfanylethyl)azepan-2-one
SMILESO=C1CCC(O)CCN1CCSc1ccccc1
InChIInChI=1S/C14H19NO2S/c16-12-6-7-14(17)15(9-8-12)10-11-18-13-4-2-1-3-5-13/h1-5,12,16H,6-11H2
InChIKeyBIKGYNDBIAVRBG-UHFFFAOYSA-N
XLogP2.15
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-1-(2-phenylsulfanylethyl)azepan-2-one?
The IUPAC name of 5-hydroxy-1-(2-phenylsulfanylethyl)azepan-2-one (CID 24789391) is 5-hydroxy-1-(2-phenylsulfanylethyl)azepan-2-one.
What is the SMILES notation for 5-hydroxy-1-(2-phenylsulfanylethyl)azepan-2-one?
The canonical SMILES for 5-hydroxy-1-(2-phenylsulfanylethyl)azepan-2-one is O=C1CCC(O)CCN1CCSc1ccccc1.
What is the InChIKey of 5-hydroxy-1-(2-phenylsulfanylethyl)azepan-2-one?
The InChIKey is BIKGYNDBIAVRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c16-12-6-7-14(17)15(9-8-12)10-11-18-13-4-2-1-3-5-13/h1-5,12,16H,6-11H2.
What are the key properties of 5-hydroxy-1-(2-phenylsulfanylethyl)azepan-2-one?
5-hydroxy-1-(2-phenylsulfanylethyl)azepan-2-one has a molecular weight of 265.38 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-1-(2-phenylsulfanylethyl)azepan-2-one is sourced from PubChem (CID 24789391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).