1-tert-butyl-3-fluoro-3-phenylsulfanylazetidin-2-one

C13H16FNOS — CID 14947677

IUPAC1-tert-butyl-3-fluoro-3-phenylsulfanylazetidin-2-one
SMILESCC(C)(C)N1CC(F)(Sc2ccccc2)C1=O
InChIInChI=1S/C13H16FNOS/c1-12(2,3)15-9-13(14,11(15)16)17-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKeyYYRNSDJQDJWWPN-UHFFFAOYSA-N
MW253.34 g/mol
LogP3.09
Rot. Bonds2

About 1-tert-butyl-3-fluoro-3-phenylsulfanylazetidin-2-one

1-tert-butyl-3-fluoro-3-phenylsulfanylazetidin-2-one (PubChem CID 14947677) has the molecular formula C13H16FNOS and a molecular weight of 253.34 g/mol. Its IUPAC name is 1-tert-butyl-3-fluoro-3-phenylsulfanylazetidin-2-one.

Molecular Properties

Compound Name1-tert-butyl-3-fluoro-3-phenylsulfanylazetidin-2-one
PubChem CID14947677
Molecular FormulaC13H16FNOS
Molecular Weight253.34 g/mol
Exact Mass253.09
IUPAC Name1-tert-butyl-3-fluoro-3-phenylsulfanylazetidin-2-one
SMILESCC(C)(C)N1CC(F)(Sc2ccccc2)C1=O
InChIInChI=1S/C13H16FNOS/c1-12(2,3)15-9-13(14,11(15)16)17-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKeyYYRNSDJQDJWWPN-UHFFFAOYSA-N
XLogP3.09
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Acetamide, 2-(phenylthio)-N-butyl-N-ethyl-
CID 2164695
N,N-diethyl-2,2-difluoro-2-phenylsulfanylacetamide
CID 15152841
Acetamide, N,N-diethyl-2-(phenylthio)-
CID 846787
1-(Azetidin-1-yl)-2-[(4-fluorophenyl)sulfanyl]ethan-1-one
CID 25638844
2-cyano-N,N-diethyl-2-fluoro-2-phenylsulfanylacetamide
CID 11402880
2-Azetidinone, 1-butyl-3-fluoro-3-(phenylthio)-
CID 11807187
4-Phenylsulfanyl-3-propan-2-ylidene-1-prop-2-enylazetidin-2-one
CID 86134678
N,N-diethyl-2-fluoro-2-phenylsulfanylacetamide
CID 10331926
N,N-diethyl-2-fluoro-2-phenylsulfanylpropanamide
CID 10868878
3-(Benzenesulfinyl)-1-butyl-3-fluoroazetidin-2-one
CID 12119102
1-Ethyl-3-fluoro-3-phenylsulfanylazetidin-2-one
CID 14947675
3-Fluoro-3-phenylsulfanyl-1-propan-2-ylazetidin-2-one
CID 14947676

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-fluoro-3-phenylsulfanylazetidin-2-one?
The IUPAC name of 1-tert-butyl-3-fluoro-3-phenylsulfanylazetidin-2-one (CID 14947677) is 1-tert-butyl-3-fluoro-3-phenylsulfanylazetidin-2-one.
What is the SMILES notation for 1-tert-butyl-3-fluoro-3-phenylsulfanylazetidin-2-one?
The canonical SMILES for 1-tert-butyl-3-fluoro-3-phenylsulfanylazetidin-2-one is CC(C)(C)N1CC(F)(Sc2ccccc2)C1=O.
What is the InChIKey of 1-tert-butyl-3-fluoro-3-phenylsulfanylazetidin-2-one?
The InChIKey is YYRNSDJQDJWWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNOS/c1-12(2,3)15-9-13(14,11(15)16)17-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3.
What are the key properties of 1-tert-butyl-3-fluoro-3-phenylsulfanylazetidin-2-one?
1-tert-butyl-3-fluoro-3-phenylsulfanylazetidin-2-one has a molecular weight of 253.34 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-fluoro-3-phenylsulfanylazetidin-2-one is sourced from PubChem (CID 14947677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).