4-(2,3,4,5,6-pentafluorophenyl)sulfanylazetidin-2-one

C9H4F5NOS — CID 118526582

IUPAC4-(2,3,4,5,6-pentafluorophenyl)sulfanylazetidin-2-one
SMILESO=C1CC(Sc2c(F)c(F)c(F)c(F)c2F)N1
InChIInChI=1S/C9H4F5NOS/c10-4-5(11)7(13)9(8(14)6(4)12)17-3-1-2(16)15-3/h3H,1H2,(H,15,16)
InChIKeyYWBQNXDQOIXGKU-UHFFFAOYSA-N
MW269.19 g/mol
LogP2.32
Rot. Bonds2

About 4-(2,3,4,5,6-pentafluorophenyl)sulfanylazetidin-2-one

4-(2,3,4,5,6-pentafluorophenyl)sulfanylazetidin-2-one (PubChem CID 118526582) has the molecular formula C9H4F5NOS and a molecular weight of 269.19 g/mol. Its IUPAC name is 4-(2,3,4,5,6-pentafluorophenyl)sulfanylazetidin-2-one.

Molecular Properties

Compound Name4-(2,3,4,5,6-pentafluorophenyl)sulfanylazetidin-2-one
PubChem CID118526582
Molecular FormulaC9H4F5NOS
Molecular Weight269.19 g/mol
Exact Mass268.99
IUPAC Name4-(2,3,4,5,6-pentafluorophenyl)sulfanylazetidin-2-one
SMILESO=C1CC(Sc2c(F)c(F)c(F)c(F)c2F)N1
InChIInChI=1S/C9H4F5NOS/c10-4-5(11)7(13)9(8(14)6(4)12)17-3-1-2(16)15-3/h3H,1H2,(H,15,16)
InChIKeyYWBQNXDQOIXGKU-UHFFFAOYSA-N
XLogP2.32
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.19
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-(3,4-Difluorophenyl)sulfanylazetidin-2-one
CID 118526691
4-(Phenylthio)azetidin-2-one
CID 182063
4-(4-Fluorophenyl)sulfanylazetidin-2-one
CID 54346722
4-(2,4-Difluorophenyl)sulfanylazetidin-2-one
CID 101896516
4-(2-Fluorophenyl)sulfanylazetidin-2-one
CID 118526378
4-(3-Fluorophenyl)sulfanylazetidin-2-one
CID 118526537
(4R)-4-(Phenylsulfanyl)azetidin-2-one
CID 13318799
(4S)-4-phenylsulfanylazetidin-2-one
CID 6481927
4-(2,4-Difluorophenyl)sulfinylazetidin-2-one
CID 118526576

Frequently Asked Questions

What is the IUPAC name of 4-(2,3,4,5,6-pentafluorophenyl)sulfanylazetidin-2-one?
The IUPAC name of 4-(2,3,4,5,6-pentafluorophenyl)sulfanylazetidin-2-one (CID 118526582) is 4-(2,3,4,5,6-pentafluorophenyl)sulfanylazetidin-2-one.
What is the SMILES notation for 4-(2,3,4,5,6-pentafluorophenyl)sulfanylazetidin-2-one?
The canonical SMILES for 4-(2,3,4,5,6-pentafluorophenyl)sulfanylazetidin-2-one is O=C1CC(Sc2c(F)c(F)c(F)c(F)c2F)N1.
What is the InChIKey of 4-(2,3,4,5,6-pentafluorophenyl)sulfanylazetidin-2-one?
The InChIKey is YWBQNXDQOIXGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F5NOS/c10-4-5(11)7(13)9(8(14)6(4)12)17-3-1-2(16)15-3/h3H,1H2,(H,15,16).
What are the key properties of 4-(2,3,4,5,6-pentafluorophenyl)sulfanylazetidin-2-one?
4-(2,3,4,5,6-pentafluorophenyl)sulfanylazetidin-2-one has a molecular weight of 269.19 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,4,5,6-pentafluorophenyl)sulfanylazetidin-2-one is sourced from PubChem (CID 118526582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).