4-[3,5-bis(trifluoromethyl)phenyl]sulfanylazetidin-2-one

C11H7F6NOS — CID 118526534

IUPAC4-[3,5-bis(trifluoromethyl)phenyl]sulfanylazetidin-2-one
SMILESO=C1CC(Sc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N1
InChIInChI=1S/C11H7F6NOS/c12-10(13,14)5-1-6(11(15,16)17)3-7(2-5)20-9-4-8(19)18-9/h1-3,9H,4H2,(H,18,19)
InChIKeyYBRALSRTFOCRMK-UHFFFAOYSA-N
MW315.24 g/mol
LogP3.66
Rot. Bonds2

About 4-[3,5-bis(trifluoromethyl)phenyl]sulfanylazetidin-2-one

4-[3,5-bis(trifluoromethyl)phenyl]sulfanylazetidin-2-one (PubChem CID 118526534) has the molecular formula C11H7F6NOS and a molecular weight of 315.24 g/mol. Its IUPAC name is 4-[3,5-bis(trifluoromethyl)phenyl]sulfanylazetidin-2-one.

Molecular Properties

Compound Name4-[3,5-bis(trifluoromethyl)phenyl]sulfanylazetidin-2-one
PubChem CID118526534
Molecular FormulaC11H7F6NOS
Molecular Weight315.24 g/mol
Exact Mass315.02
IUPAC Name4-[3,5-bis(trifluoromethyl)phenyl]sulfanylazetidin-2-one
SMILESO=C1CC(Sc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N1
InChIInChI=1S/C11H7F6NOS/c12-10(13,14)5-1-6(11(15,16)17)3-7(2-5)20-9-4-8(19)18-9/h1-3,9H,4H2,(H,18,19)
InChIKeyYBRALSRTFOCRMK-UHFFFAOYSA-N
XLogP3.66
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.24
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]sulfanylazetidin-2-one?
The IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]sulfanylazetidin-2-one (CID 118526534) is 4-[3,5-bis(trifluoromethyl)phenyl]sulfanylazetidin-2-one.
What is the SMILES notation for 4-[3,5-bis(trifluoromethyl)phenyl]sulfanylazetidin-2-one?
The canonical SMILES for 4-[3,5-bis(trifluoromethyl)phenyl]sulfanylazetidin-2-one is O=C1CC(Sc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N1.
What is the InChIKey of 4-[3,5-bis(trifluoromethyl)phenyl]sulfanylazetidin-2-one?
The InChIKey is YBRALSRTFOCRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F6NOS/c12-10(13,14)5-1-6(11(15,16)17)3-7(2-5)20-9-4-8(19)18-9/h1-3,9H,4H2,(H,18,19).
What are the key properties of 4-[3,5-bis(trifluoromethyl)phenyl]sulfanylazetidin-2-one?
4-[3,5-bis(trifluoromethyl)phenyl]sulfanylazetidin-2-one has a molecular weight of 315.24 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(trifluoromethyl)phenyl]sulfanylazetidin-2-one is sourced from PubChem (CID 118526534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).