3-methyl-4-methylsulfinyl-1-(6-phenylhexyl)azetidin-2-one

C17H25NO2S — CID 18781950

IUPAC3-methyl-4-methylsulfinyl-1-(6-phenylhexyl)azetidin-2-one
SMILESCC1C(=O)N(CCCCCCc2ccccc2)C1S(C)=O
InChIInChI=1S/C17H25NO2S/c1-14-16(19)18(17(14)21(2)20)13-9-4-3-6-10-15-11-7-5-8-12-15/h5,7-8,11-12,14,17H,3-4,6,9-10,13H2,1-2H3
InChIKeyYLOIUHZTBXSGKI-UHFFFAOYSA-N
MW307.46 g/mol
LogP2.97
Rot. Bonds8

About 3-methyl-4-methylsulfinyl-1-(6-phenylhexyl)azetidin-2-one

3-methyl-4-methylsulfinyl-1-(6-phenylhexyl)azetidin-2-one (PubChem CID 18781950) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is 3-methyl-4-methylsulfinyl-1-(6-phenylhexyl)azetidin-2-one.

Molecular Properties

Compound Name3-methyl-4-methylsulfinyl-1-(6-phenylhexyl)azetidin-2-one
PubChem CID18781950
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC Name3-methyl-4-methylsulfinyl-1-(6-phenylhexyl)azetidin-2-one
SMILESCC1C(=O)N(CCCCCCc2ccccc2)C1S(C)=O
InChIInChI=1S/C17H25NO2S/c1-14-16(19)18(17(14)21(2)20)13-9-4-3-6-10-15-11-7-5-8-12-15/h5,7-8,11-12,14,17H,3-4,6,9-10,13H2,1-2H3
InChIKeyYLOIUHZTBXSGKI-UHFFFAOYSA-N
XLogP2.97
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S,4R)-3-methyl-4-methylsulfanyl-1-(6-phenylhexyl)azetidin-2-one
CID 54068518
3-methyl-4-phenoxy-1-(6-phenylhexyl)azetidin-2-one
CID 57141330
benzyl 2-(3-methyl-2-methylsulfinyl-4-oxoazetidin-1-yl)acetate
CID 57311579
3-ethyl-6-methyl-1-(4-phenylbutyl)piperazine-2,5-dione
CID 114334980
2-[(2R,3R)-3-methyl-2-methylsulfanyl-4-oxoazetidin-1-yl]-N-(6-phenylhexyl)acetamide
CID 70275870
(3R)-3-methyl-1-(2-phenylethyl)-4-(3-phenylpropyl)piperazine-2,5-dione
CID 165419017
2-(2-methylsulfinyl-4-oxoazetidin-1-yl)-N-(6-phenylhexyl)acetamide
CID 18781952
3-hexyl-2-methyl-5-(2-phenylethyl)imidazolidin-4-one
CID 114926561
(3R)-4-(4-fluorobutyl)-3-methyl-1-(2-phenylethyl)piperazine-2,5-dione
CID 165425719
4-phenylbutylbenzene
CID 141301927
1,3-dimethyl-4-(3-phenylpropylsulfonyl)piperazin-2-one
CID 110708340
2-(4-phenylbutyl)isoindole-1,3-dione
CID 10468831

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-methylsulfinyl-1-(6-phenylhexyl)azetidin-2-one?
The IUPAC name of 3-methyl-4-methylsulfinyl-1-(6-phenylhexyl)azetidin-2-one (CID 18781950) is 3-methyl-4-methylsulfinyl-1-(6-phenylhexyl)azetidin-2-one.
What is the SMILES notation for 3-methyl-4-methylsulfinyl-1-(6-phenylhexyl)azetidin-2-one?
The canonical SMILES for 3-methyl-4-methylsulfinyl-1-(6-phenylhexyl)azetidin-2-one is CC1C(=O)N(CCCCCCc2ccccc2)C1S(C)=O.
What is the InChIKey of 3-methyl-4-methylsulfinyl-1-(6-phenylhexyl)azetidin-2-one?
The InChIKey is YLOIUHZTBXSGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2S/c1-14-16(19)18(17(14)21(2)20)13-9-4-3-6-10-15-11-7-5-8-12-15/h5,7-8,11-12,14,17H,3-4,6,9-10,13H2,1-2H3.
What are the key properties of 3-methyl-4-methylsulfinyl-1-(6-phenylhexyl)azetidin-2-one?
3-methyl-4-methylsulfinyl-1-(6-phenylhexyl)azetidin-2-one has a molecular weight of 307.46 g/mol, XLogP of 2.97, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-methylsulfinyl-1-(6-phenylhexyl)azetidin-2-one is sourced from PubChem (CID 18781950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).