6-(4-fluorophenyl)hexyl 2-(2-methylsulfanyl-4-oxoazetidin-1-yl)acetate

C18H24FNO3S — CID 54089051

IUPAC6-(4-fluorophenyl)hexyl 2-(2-methylsulfanyl-4-oxoazetidin-1-yl)acetate
SMILESCSC1CC(=O)N1CC(=O)OCCCCCCc1ccc(F)cc1
InChIInChI=1S/C18H24FNO3S/c1-24-17-12-16(21)20(17)13-18(22)23-11-5-3-2-4-6-14-7-9-15(19)10-8-14/h7-10,17H,2-6,11-13H2,1H3
InChIKeyMSOIWWRLOJMVSO-UHFFFAOYSA-N
MW353.46 g/mol
LogP3.39
Rot. Bonds10

About 6-(4-fluorophenyl)hexyl 2-(2-methylsulfanyl-4-oxoazetidin-1-yl)acetate

6-(4-fluorophenyl)hexyl 2-(2-methylsulfanyl-4-oxoazetidin-1-yl)acetate (PubChem CID 54089051) has the molecular formula C18H24FNO3S and a molecular weight of 353.46 g/mol. Its IUPAC name is 6-(4-fluorophenyl)hexyl 2-(2-methylsulfanyl-4-oxoazetidin-1-yl)acetate.

Molecular Properties

Compound Name6-(4-fluorophenyl)hexyl 2-(2-methylsulfanyl-4-oxoazetidin-1-yl)acetate
PubChem CID54089051
Molecular FormulaC18H24FNO3S
Molecular Weight353.46 g/mol
Exact Mass353.15
IUPAC Name6-(4-fluorophenyl)hexyl 2-(2-methylsulfanyl-4-oxoazetidin-1-yl)acetate
SMILESCSC1CC(=O)N1CC(=O)OCCCCCCc1ccc(F)cc1
InChIInChI=1S/C18H24FNO3S/c1-24-17-12-16(21)20(17)13-18(22)23-11-5-3-2-4-6-14-7-9-15(19)10-8-14/h7-10,17H,2-6,11-13H2,1H3
InChIKeyMSOIWWRLOJMVSO-UHFFFAOYSA-N
XLogP3.39
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[1-[2-[6-(4-fluorophenyl)hexoxy]ethyl]-4-oxoazetidin-2-yl]sulfanylmethyl]benzoate
CID 54315542
N-[6-(4-fluorophenyl)hexyl]-2-[2-[(4-methoxyphenyl)methylsulfanyl]-4-oxoazetidin-1-yl]acetamide
CID 19605386
5-O-[2-(4-fluorophenyl)ethyl] 1-O-heptadecyl pentanedioate
CID 91711478
prop-2-enyl 4-[[1-[2-[6-(4-fluorophenyl)hexoxy]ethyl]-4-oxoazetidin-2-yl]sulfinylmethyl]benzoate
CID 142642819
4-benzylsulfinyl-1-[2-[6-(4-fluorophenyl)hexoxy]ethyl]azetidin-2-one
CID 54536292
11-(4-fluorophenyl)undecanamide
CID 144640590
[5-(4-fluorophenyl)pentyl-di(propanoyloxy)silyl] propanoate
CID 90170475
4-phenylbutyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 57351422
trimethyl-[6-[(1R,6R)-6-octoxycarbonyl-4-(4-octylphenyl)sulfanyl-3-[4-[4-(trimethylazaniumyl)butyl]phenyl]sulfanylcyclohex-3-ene-1-carbonyl]oxyhexyl]azanium
CID 101024729
5-(4-fluorophenyl)pentaneperoxoic acid
CID 87783739
trimethyl-[6-[(1S,6S)-6-octoxycarbonyl-3-(4-octylphenyl)sulfanyl-4-[4-[4-(trimethylazaniumyl)butyl]phenyl]sulfanylcyclohex-3-ene-1-carbonyl]oxyhexyl]azanium
CID 11029498
6-[4-(4-methylphenyl)phenyl]hexyl propanoate
CID 101128316

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)hexyl 2-(2-methylsulfanyl-4-oxoazetidin-1-yl)acetate?
The IUPAC name of 6-(4-fluorophenyl)hexyl 2-(2-methylsulfanyl-4-oxoazetidin-1-yl)acetate (CID 54089051) is 6-(4-fluorophenyl)hexyl 2-(2-methylsulfanyl-4-oxoazetidin-1-yl)acetate.
What is the SMILES notation for 6-(4-fluorophenyl)hexyl 2-(2-methylsulfanyl-4-oxoazetidin-1-yl)acetate?
The canonical SMILES for 6-(4-fluorophenyl)hexyl 2-(2-methylsulfanyl-4-oxoazetidin-1-yl)acetate is CSC1CC(=O)N1CC(=O)OCCCCCCc1ccc(F)cc1.
What is the InChIKey of 6-(4-fluorophenyl)hexyl 2-(2-methylsulfanyl-4-oxoazetidin-1-yl)acetate?
The InChIKey is MSOIWWRLOJMVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FNO3S/c1-24-17-12-16(21)20(17)13-18(22)23-11-5-3-2-4-6-14-7-9-15(19)10-8-14/h7-10,17H,2-6,11-13H2,1H3.
What are the key properties of 6-(4-fluorophenyl)hexyl 2-(2-methylsulfanyl-4-oxoazetidin-1-yl)acetate?
6-(4-fluorophenyl)hexyl 2-(2-methylsulfanyl-4-oxoazetidin-1-yl)acetate has a molecular weight of 353.46 g/mol, XLogP of 3.39, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)hexyl 2-(2-methylsulfanyl-4-oxoazetidin-1-yl)acetate is sourced from PubChem (CID 54089051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).