(2R)-1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-hydroxy-4-methylsulfanylbutan-1-one

C16H23NO3S — CID 97201847

IUPAC(2R)-1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-hydroxy-4-methylsulfanylbutan-1-one
SMILESCSCC[C@@H](O)C(=O)N1CC(Oc2c(C)cccc2C)C1
InChIInChI=1S/C16H23NO3S/c1-11-5-4-6-12(2)15(11)20-13-9-17(10-13)16(19)14(18)7-8-21-3/h4-6,13-14,18H,7-10H2,1-3H3/t14-/m1/s1
InChIKeyICVLZCOFDTVENH-CQSZACIVSA-N
MW309.43 g/mol
LogP2.01
Rot. Bonds6

About (2R)-1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-hydroxy-4-methylsulfanylbutan-1-one

(2R)-1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-hydroxy-4-methylsulfanylbutan-1-one (PubChem CID 97201847) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is (2R)-1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-hydroxy-4-methylsulfanylbutan-1-one.

Molecular Properties

Compound Name(2R)-1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-hydroxy-4-methylsulfanylbutan-1-one
PubChem CID97201847
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name(2R)-1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-hydroxy-4-methylsulfanylbutan-1-one
SMILESCSCC[C@@H](O)C(=O)N1CC(Oc2c(C)cccc2C)C1
InChIInChI=1S/C16H23NO3S/c1-11-5-4-6-12(2)15(11)20-13-9-17(10-13)16(19)14(18)7-8-21-3/h4-6,13-14,18H,7-10H2,1-3H3/t14-/m1/s1
InChIKeyICVLZCOFDTVENH-CQSZACIVSA-N
XLogP2.01
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-hydroxy-4-methylsulfanylbutan-1-one?
The IUPAC name of (2R)-1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-hydroxy-4-methylsulfanylbutan-1-one (CID 97201847) is (2R)-1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-hydroxy-4-methylsulfanylbutan-1-one.
What is the SMILES notation for (2R)-1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-hydroxy-4-methylsulfanylbutan-1-one?
The canonical SMILES for (2R)-1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-hydroxy-4-methylsulfanylbutan-1-one is CSCC[C@@H](O)C(=O)N1CC(Oc2c(C)cccc2C)C1.
What is the InChIKey of (2R)-1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-hydroxy-4-methylsulfanylbutan-1-one?
The InChIKey is ICVLZCOFDTVENH-CQSZACIVSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-11-5-4-6-12(2)15(11)20-13-9-17(10-13)16(19)14(18)7-8-21-3/h4-6,13-14,18H,7-10H2,1-3H3/t14-/m1/s1.
What are the key properties of (2R)-1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-hydroxy-4-methylsulfanylbutan-1-one?
(2R)-1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-hydroxy-4-methylsulfanylbutan-1-one has a molecular weight of 309.43 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-2-hydroxy-4-methylsulfanylbutan-1-one is sourced from PubChem (CID 97201847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).