(5R)-5-hydroxy-1-[(2R)-2-methyl-3-(4-methylphenyl)sulfanylpropyl]azepan-2-one

C17H25NO2S — CID 25011681

IUPAC(5R)-5-hydroxy-1-[(2R)-2-methyl-3-(4-methylphenyl)sulfanylpropyl]azepan-2-one
SMILESCc1ccc(SC[C@H](C)CN2CC[C@H](O)CCC2=O)cc1
InChIInChI=1S/C17H25NO2S/c1-13-3-6-16(7-4-13)21-12-14(2)11-18-10-9-15(19)5-8-17(18)20/h3-4,6-7,14-15,19H,5,8-12H2,1-2H3/t14-,15-/m1/s1
InChIKeyHVAGMRBWKLLCFK-HUUCEWRRSA-N
MW307.46 g/mol
LogP3.10
Rot. Bonds5

About (5R)-5-hydroxy-1-[(2R)-2-methyl-3-(4-methylphenyl)sulfanylpropyl]azepan-2-one

(5R)-5-hydroxy-1-[(2R)-2-methyl-3-(4-methylphenyl)sulfanylpropyl]azepan-2-one (PubChem CID 25011681) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is (5R)-5-hydroxy-1-[(2R)-2-methyl-3-(4-methylphenyl)sulfanylpropyl]azepan-2-one.

Molecular Properties

Compound Name(5R)-5-hydroxy-1-[(2R)-2-methyl-3-(4-methylphenyl)sulfanylpropyl]azepan-2-one
PubChem CID25011681
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC Name(5R)-5-hydroxy-1-[(2R)-2-methyl-3-(4-methylphenyl)sulfanylpropyl]azepan-2-one
SMILESCc1ccc(SC[C@H](C)CN2CC[C@H](O)CCC2=O)cc1
InChIInChI=1S/C17H25NO2S/c1-13-3-6-16(7-4-13)21-12-14(2)11-18-10-9-15(19)5-8-17(18)20/h3-4,6-7,14-15,19H,5,8-12H2,1-2H3/t14-,15-/m1/s1
InChIKeyHVAGMRBWKLLCFK-HUUCEWRRSA-N
XLogP3.10
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 53.10
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-(4-methylphenyl)sulfanylpropyl]azepan-2-one?
The IUPAC name of (5R)-5-hydroxy-1-[(2R)-2-methyl-3-(4-methylphenyl)sulfanylpropyl]azepan-2-one (CID 25011681) is (5R)-5-hydroxy-1-[(2R)-2-methyl-3-(4-methylphenyl)sulfanylpropyl]azepan-2-one.
What is the SMILES notation for (5R)-5-hydroxy-1-[(2R)-2-methyl-3-(4-methylphenyl)sulfanylpropyl]azepan-2-one?
The canonical SMILES for (5R)-5-hydroxy-1-[(2R)-2-methyl-3-(4-methylphenyl)sulfanylpropyl]azepan-2-one is Cc1ccc(SC[C@H](C)CN2CC[C@H](O)CCC2=O)cc1.
What is the InChIKey of (5R)-5-hydroxy-1-[(2R)-2-methyl-3-(4-methylphenyl)sulfanylpropyl]azepan-2-one?
The InChIKey is HVAGMRBWKLLCFK-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H25NO2S/c1-13-3-6-16(7-4-13)21-12-14(2)11-18-10-9-15(19)5-8-17(18)20/h3-4,6-7,14-15,19H,5,8-12H2,1-2H3/t14-,15-/m1/s1.
What are the key properties of (5R)-5-hydroxy-1-[(2R)-2-methyl-3-(4-methylphenyl)sulfanylpropyl]azepan-2-one?
(5R)-5-hydroxy-1-[(2R)-2-methyl-3-(4-methylphenyl)sulfanylpropyl]azepan-2-one has a molecular weight of 307.46 g/mol, XLogP of 3.10, 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-(4-methylphenyl)sulfanylpropyl]azepan-2-one is sourced from PubChem (CID 25011681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).