(5R)-5-hydroxy-1-[(2R)-2-methyl-3-phenylsulfanylpropyl]azepan-2-one

C16H23NO2S — CID 24793501

IUPAC(5R)-5-hydroxy-1-[(2R)-2-methyl-3-phenylsulfanylpropyl]azepan-2-one
SMILESC[C@@H](CSc1ccccc1)CN1CC[C@H](O)CCC1=O
InChIInChI=1S/C16H23NO2S/c1-13(12-20-15-5-3-2-4-6-15)11-17-10-9-14(18)7-8-16(17)19/h2-6,13-14,18H,7-12H2,1H3/t13-,14-/m1/s1
InChIKeyRCBNRPXJBLMFKF-ZIAGYGMSSA-N
MW293.43 g/mol
LogP2.79
Rot. Bonds5

About (5R)-5-hydroxy-1-[(2R)-2-methyl-3-phenylsulfanylpropyl]azepan-2-one

(5R)-5-hydroxy-1-[(2R)-2-methyl-3-phenylsulfanylpropyl]azepan-2-one (PubChem CID 24793501) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is (5R)-5-hydroxy-1-[(2R)-2-methyl-3-phenylsulfanylpropyl]azepan-2-one.

Molecular Properties

Compound Name(5R)-5-hydroxy-1-[(2R)-2-methyl-3-phenylsulfanylpropyl]azepan-2-one
PubChem CID24793501
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Name(5R)-5-hydroxy-1-[(2R)-2-methyl-3-phenylsulfanylpropyl]azepan-2-one
SMILESC[C@@H](CSc1ccccc1)CN1CC[C@H](O)CCC1=O
InChIInChI=1S/C16H23NO2S/c1-13(12-20-15-5-3-2-4-6-15)11-17-10-9-14(18)7-8-16(17)19/h2-6,13-14,18H,7-12H2,1H3/t13-,14-/m1/s1
InChIKeyRCBNRPXJBLMFKF-ZIAGYGMSSA-N
XLogP2.79
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-hydroxy-1-[(2R)-2-methyl-3-phenylsulfanylpropyl]azepan-2-one?
The IUPAC name of (5R)-5-hydroxy-1-[(2R)-2-methyl-3-phenylsulfanylpropyl]azepan-2-one (CID 24793501) is (5R)-5-hydroxy-1-[(2R)-2-methyl-3-phenylsulfanylpropyl]azepan-2-one.
What is the SMILES notation for (5R)-5-hydroxy-1-[(2R)-2-methyl-3-phenylsulfanylpropyl]azepan-2-one?
The canonical SMILES for (5R)-5-hydroxy-1-[(2R)-2-methyl-3-phenylsulfanylpropyl]azepan-2-one is C[C@@H](CSc1ccccc1)CN1CC[C@H](O)CCC1=O.
What is the InChIKey of (5R)-5-hydroxy-1-[(2R)-2-methyl-3-phenylsulfanylpropyl]azepan-2-one?
The InChIKey is RCBNRPXJBLMFKF-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-13(12-20-15-5-3-2-4-6-15)11-17-10-9-14(18)7-8-16(17)19/h2-6,13-14,18H,7-12H2,1H3/t13-,14-/m1/s1.
What are the key properties of (5R)-5-hydroxy-1-[(2R)-2-methyl-3-phenylsulfanylpropyl]azepan-2-one?
(5R)-5-hydroxy-1-[(2R)-2-methyl-3-phenylsulfanylpropyl]azepan-2-one has a molecular weight of 293.43 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-hydroxy-1-[(2R)-2-methyl-3-phenylsulfanylpropyl]azepan-2-one is sourced from PubChem (CID 24793501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).