(3S,4R)-3-methyl-4-methylsulfanyl-1-(6-phenylhexyl)azetidin-2-one

C17H25NOS — CID 54068518

IUPAC(3S,4R)-3-methyl-4-methylsulfanyl-1-(6-phenylhexyl)azetidin-2-one
SMILESCS[C@@H]1[C@@H](C)C(=O)N1CCCCCCc1ccccc1
InChIInChI=1S/C17H25NOS/c1-14-16(19)18(17(14)20-2)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/t14-,17+/m0/s1
InChIKeyMETGVEYLFVLGKB-WMLDXEAASA-N
MW291.46 g/mol
LogP3.96
Rot. Bonds8

About (3S,4R)-3-methyl-4-methylsulfanyl-1-(6-phenylhexyl)azetidin-2-one

(3S,4R)-3-methyl-4-methylsulfanyl-1-(6-phenylhexyl)azetidin-2-one (PubChem CID 54068518) has the molecular formula C17H25NOS and a molecular weight of 291.46 g/mol. Its IUPAC name is (3S,4R)-3-methyl-4-methylsulfanyl-1-(6-phenylhexyl)azetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-3-methyl-4-methylsulfanyl-1-(6-phenylhexyl)azetidin-2-one
PubChem CID54068518
Molecular FormulaC17H25NOS
Molecular Weight291.46 g/mol
Exact Mass291.17
IUPAC Name(3S,4R)-3-methyl-4-methylsulfanyl-1-(6-phenylhexyl)azetidin-2-one
SMILESCS[C@@H]1[C@@H](C)C(=O)N1CCCCCCc1ccccc1
InChIInChI=1S/C17H25NOS/c1-14-16(19)18(17(14)20-2)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/t14-,17+/m0/s1
InChIKeyMETGVEYLFVLGKB-WMLDXEAASA-N
XLogP3.96
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 53.96
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

2-[(2R,3R)-3-methyl-2-methylsulfanyl-4-oxoazetidin-1-yl]-N-(6-phenylhexyl)acetamide
CID 70275870
3-methyl-4-methylsulfinyl-1-(6-phenylhexyl)azetidin-2-one
CID 18781950
3-methyl-4-phenoxy-1-(6-phenylhexyl)azetidin-2-one
CID 57141330
3-ethyl-6-methyl-1-(4-phenylbutyl)piperazine-2,5-dione
CID 114334980
(3R,4R)-1-benzyl-3-methyl-4-phenylsulfanylazetidin-2-one
CID 15624083
(3R)-3-methyl-1-(2-phenylethyl)-4-(3-phenylpropyl)piperazine-2,5-dione
CID 165419017
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
1,4-dibenzyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione
CID 66575696
disodium;undecylbenzene;sulfate
CID 159605897
2-(4-phenylbutyl)isoindole-1,3-dione
CID 10468831

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-methyl-4-methylsulfanyl-1-(6-phenylhexyl)azetidin-2-one?
The IUPAC name of (3S,4R)-3-methyl-4-methylsulfanyl-1-(6-phenylhexyl)azetidin-2-one (CID 54068518) is (3S,4R)-3-methyl-4-methylsulfanyl-1-(6-phenylhexyl)azetidin-2-one.
What is the SMILES notation for (3S,4R)-3-methyl-4-methylsulfanyl-1-(6-phenylhexyl)azetidin-2-one?
The canonical SMILES for (3S,4R)-3-methyl-4-methylsulfanyl-1-(6-phenylhexyl)azetidin-2-one is CS[C@@H]1[C@@H](C)C(=O)N1CCCCCCc1ccccc1.
What is the InChIKey of (3S,4R)-3-methyl-4-methylsulfanyl-1-(6-phenylhexyl)azetidin-2-one?
The InChIKey is METGVEYLFVLGKB-WMLDXEAASA-N. The full InChI is InChI=1S/C17H25NOS/c1-14-16(19)18(17(14)20-2)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/t14-,17+/m0/s1.
What are the key properties of (3S,4R)-3-methyl-4-methylsulfanyl-1-(6-phenylhexyl)azetidin-2-one?
(3S,4R)-3-methyl-4-methylsulfanyl-1-(6-phenylhexyl)azetidin-2-one has a molecular weight of 291.46 g/mol, XLogP of 3.96, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-methyl-4-methylsulfanyl-1-(6-phenylhexyl)azetidin-2-one is sourced from PubChem (CID 54068518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).