(3S,4S)-4-[(pentafluoro-λ6-sulfanyl)methyl]-3-phenylmethoxy-1-prop-2-enylazetidin-2-one

C14H16F5NO2S — CID 139193507

IUPAC(3S,4S)-4-[(pentafluoro-λ6-sulfanyl)methyl]-3-phenylmethoxy-1-prop-2-enylazetidin-2-one
SMILESC=CCN1C(=O)[C@@H](OCc2ccccc2)[C@H]1CS(F)(F)(F)(F)F
InChIInChI=1S/C14H16F5NO2S/c1-2-8-20-12(10-23(15,16,17,18)19)13(14(20)21)22-9-11-6-4-3-5-7-11/h2-7,12-13H,1,8-10H2/t12-,13+/m1/s1
InChIKeyZRLQQLDYOVBMEW-OLZOCXBDSA-N
MW357.34 g/mol
LogP4.27
Rot. Bonds7

About (3S,4S)-4-[(pentafluoro-λ6-sulfanyl)methyl]-3-phenylmethoxy-1-prop-2-enylazetidin-2-one

(3S,4S)-4-[(pentafluoro-λ6-sulfanyl)methyl]-3-phenylmethoxy-1-prop-2-enylazetidin-2-one (PubChem CID 139193507) has the molecular formula C14H16F5NO2S and a molecular weight of 357.34 g/mol. Its IUPAC name is (3S,4S)-4-[(pentafluoro-λ6-sulfanyl)methyl]-3-phenylmethoxy-1-prop-2-enylazetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-4-[(pentafluoro-λ6-sulfanyl)methyl]-3-phenylmethoxy-1-prop-2-enylazetidin-2-one
PubChem CID139193507
Molecular FormulaC14H16F5NO2S
Molecular Weight357.34 g/mol
Exact Mass357.08
IUPAC Name(3S,4S)-4-[(pentafluoro-λ6-sulfanyl)methyl]-3-phenylmethoxy-1-prop-2-enylazetidin-2-one
SMILESC=CCN1C(=O)[C@@H](OCc2ccccc2)[C@H]1CS(F)(F)(F)(F)F
InChIInChI=1S/C14H16F5NO2S/c1-2-8-20-12(10-23(15,16,17,18)19)13(14(20)21)22-9-11-6-4-3-5-7-11/h2-7,12-13H,1,8-10H2/t12-,13+/m1/s1
InChIKeyZRLQQLDYOVBMEW-OLZOCXBDSA-N
XLogP4.27
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.34
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-{3-[(4-Fluorophenyl)methoxy]azetidin-1-YL}butan-1-one
CID 53034649
(3R,4R)-3-(Benzyloxy)-4-(fluoromethyl)-2-azetidinone
CID 57784849
(3S,4R)-4-ethynyl-3-phenylmethoxy-1-prop-2-enylazetidin-2-one
CID 10657736
(3S,4S)-4-(2-chloropropan-2-yl)-3-phenylmethoxy-1-prop-2-enylazetidin-2-one
CID 11335364
(6E,8R,9R)-7-methoxy-6-methyl-4,5-dimethylidene-9-phenylmethoxy-1-azabicyclo[6.2.0]dec-6-en-10-one
CID 135062653
(3R,4S)-1-buta-2,3-dienyl-4-[(1R)-1-methoxy-2-methylbuta-2,3-dienyl]-3-phenylmethoxyazetidin-2-one
CID 135071348
(3R,4R)-4-(difluoromethyl)-3-phenylmethoxyazetidin-2-one
CID 10489467
(3R,4R)-3-phenylmethoxy-4-(trifluoromethyl)azetidin-2-one
CID 10490555
tert-butyl (3R,4R)-2-oxo-3-phenylmethoxy-4-(trifluoromethyl)azetidine-1-carboxylate
CID 10521431
tert-butyl (2R,3R)-2-(difluoromethyl)-4-oxo-3-phenylmethoxyazetidine-1-carboxylate
CID 10568193
1-{3-[(2-Fluorobenzyl)oxy]-1-azetanyl}-1-butanone
CID 53034698
1-[3-(Difluoromethoxy)azetidin-1-yl]-2-[(4-fluorophenyl)methoxy]propan-1-one
CID 146092256

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[(pentafluoro-λ6-sulfanyl)methyl]-3-phenylmethoxy-1-prop-2-enylazetidin-2-one?
The IUPAC name of (3S,4S)-4-[(pentafluoro-λ6-sulfanyl)methyl]-3-phenylmethoxy-1-prop-2-enylazetidin-2-one (CID 139193507) is (3S,4S)-4-[(pentafluoro-λ6-sulfanyl)methyl]-3-phenylmethoxy-1-prop-2-enylazetidin-2-one.
What is the SMILES notation for (3S,4S)-4-[(pentafluoro-λ6-sulfanyl)methyl]-3-phenylmethoxy-1-prop-2-enylazetidin-2-one?
The canonical SMILES for (3S,4S)-4-[(pentafluoro-λ6-sulfanyl)methyl]-3-phenylmethoxy-1-prop-2-enylazetidin-2-one is C=CCN1C(=O)[C@@H](OCc2ccccc2)[C@H]1CS(F)(F)(F)(F)F.
What is the InChIKey of (3S,4S)-4-[(pentafluoro-λ6-sulfanyl)methyl]-3-phenylmethoxy-1-prop-2-enylazetidin-2-one?
The InChIKey is ZRLQQLDYOVBMEW-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H16F5NO2S/c1-2-8-20-12(10-23(15,16,17,18)19)13(14(20)21)22-9-11-6-4-3-5-7-11/h2-7,12-13H,1,8-10H2/t12-,13+/m1/s1.
What are the key properties of (3S,4S)-4-[(pentafluoro-λ6-sulfanyl)methyl]-3-phenylmethoxy-1-prop-2-enylazetidin-2-one?
(3S,4S)-4-[(pentafluoro-λ6-sulfanyl)methyl]-3-phenylmethoxy-1-prop-2-enylazetidin-2-one has a molecular weight of 357.34 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[(pentafluoro-λ6-sulfanyl)methyl]-3-phenylmethoxy-1-prop-2-enylazetidin-2-one is sourced from PubChem (CID 139193507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).