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

C17H25NOS — CID 24789366

IUPAC(5R)-5-methyl-1-[(2R)-2-methyl-3-phenylsulfanylpropyl]azepan-2-one
SMILESC[C@@H]1CCC(=O)N(C[C@@H](C)CSc2ccccc2)CC1
InChIInChI=1S/C17H25NOS/c1-14-8-9-17(19)18(11-10-14)12-15(2)13-20-16-6-4-3-5-7-16/h3-7,14-15H,8-13H2,1-2H3/t14-,15-/m1/s1
InChIKeyFWFAUBJFWDCAKR-HUUCEWRRSA-N
MW291.46 g/mol
LogP4.06
Rot. Bonds5

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

(5R)-5-methyl-1-[(2R)-2-methyl-3-phenylsulfanylpropyl]azepan-2-one (PubChem CID 24789366) has the molecular formula C17H25NOS and a molecular weight of 291.46 g/mol. Its IUPAC name is (5R)-5-methyl-1-[(2R)-2-methyl-3-phenylsulfanylpropyl]azepan-2-one.

Molecular Properties

Compound Name(5R)-5-methyl-1-[(2R)-2-methyl-3-phenylsulfanylpropyl]azepan-2-one
PubChem CID24789366
Molecular FormulaC17H25NOS
Molecular Weight291.46 g/mol
Exact Mass291.17
IUPAC Name(5R)-5-methyl-1-[(2R)-2-methyl-3-phenylsulfanylpropyl]azepan-2-one
SMILESC[C@@H]1CCC(=O)N(C[C@@H](C)CSc2ccccc2)CC1
InChIInChI=1S/C17H25NOS/c1-14-8-9-17(19)18(11-10-14)12-15(2)13-20-16-6-4-3-5-7-16/h3-7,14-15H,8-13H2,1-2H3/t14-,15-/m1/s1
InChIKeyFWFAUBJFWDCAKR-HUUCEWRRSA-N
XLogP4.06
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-methyl-1-[(2R)-2-methyl-3-phenylsulfanylpropyl]azepan-2-one?
The IUPAC name of (5R)-5-methyl-1-[(2R)-2-methyl-3-phenylsulfanylpropyl]azepan-2-one (CID 24789366) is (5R)-5-methyl-1-[(2R)-2-methyl-3-phenylsulfanylpropyl]azepan-2-one.
What is the SMILES notation for (5R)-5-methyl-1-[(2R)-2-methyl-3-phenylsulfanylpropyl]azepan-2-one?
The canonical SMILES for (5R)-5-methyl-1-[(2R)-2-methyl-3-phenylsulfanylpropyl]azepan-2-one is C[C@@H]1CCC(=O)N(C[C@@H](C)CSc2ccccc2)CC1.
What is the InChIKey of (5R)-5-methyl-1-[(2R)-2-methyl-3-phenylsulfanylpropyl]azepan-2-one?
The InChIKey is FWFAUBJFWDCAKR-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H25NOS/c1-14-8-9-17(19)18(11-10-14)12-15(2)13-20-16-6-4-3-5-7-16/h3-7,14-15H,8-13H2,1-2H3/t14-,15-/m1/s1.
What are the key properties of (5R)-5-methyl-1-[(2R)-2-methyl-3-phenylsulfanylpropyl]azepan-2-one?
(5R)-5-methyl-1-[(2R)-2-methyl-3-phenylsulfanylpropyl]azepan-2-one has a molecular weight of 291.46 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-methyl-1-[(2R)-2-methyl-3-phenylsulfanylpropyl]azepan-2-one is sourced from PubChem (CID 24789366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).