(3R,4S)-3-methoxy-1-methylsulfanyl-4-(2,3,5-trifluorophenyl)azetidin-2-one

C11H10F3NO2S — CID 44586753

IUPAC(3R,4S)-3-methoxy-1-methylsulfanyl-4-(2,3,5-trifluorophenyl)azetidin-2-one
SMILESCO[C@H]1C(=O)N(SC)[C@H]1c1cc(F)cc(F)c1F
InChIInChI=1S/C11H10F3NO2S/c1-17-10-9(15(18-2)11(10)16)6-3-5(12)4-7(13)8(6)14/h3-4,9-10H,1-2H3/t9-,10+/m0/s1
InChIKeyLIXZMQKWADXRMS-VHSXEESVSA-N
MW277.27 g/mol
LogP2.28
Rot. Bonds3

About (3R,4S)-3-methoxy-1-methylsulfanyl-4-(2,3,5-trifluorophenyl)azetidin-2-one

(3R,4S)-3-methoxy-1-methylsulfanyl-4-(2,3,5-trifluorophenyl)azetidin-2-one (PubChem CID 44586753) has the molecular formula C11H10F3NO2S and a molecular weight of 277.27 g/mol. Its IUPAC name is (3R,4S)-3-methoxy-1-methylsulfanyl-4-(2,3,5-trifluorophenyl)azetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-3-methoxy-1-methylsulfanyl-4-(2,3,5-trifluorophenyl)azetidin-2-one
PubChem CID44586753
Molecular FormulaC11H10F3NO2S
Molecular Weight277.27 g/mol
Exact Mass277.04
IUPAC Name(3R,4S)-3-methoxy-1-methylsulfanyl-4-(2,3,5-trifluorophenyl)azetidin-2-one
SMILESCO[C@H]1C(=O)N(SC)[C@H]1c1cc(F)cc(F)c1F
InChIInChI=1S/C11H10F3NO2S/c1-17-10-9(15(18-2)11(10)16)6-3-5(12)4-7(13)8(6)14/h3-4,9-10H,1-2H3/t9-,10+/m0/s1
InChIKeyLIXZMQKWADXRMS-VHSXEESVSA-N
XLogP2.28
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.27
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-methoxy-1-methylsulfanyl-4-(2,3,5-trifluorophenyl)azetidin-2-one?
The IUPAC name of (3R,4S)-3-methoxy-1-methylsulfanyl-4-(2,3,5-trifluorophenyl)azetidin-2-one (CID 44586753) is (3R,4S)-3-methoxy-1-methylsulfanyl-4-(2,3,5-trifluorophenyl)azetidin-2-one.
What is the SMILES notation for (3R,4S)-3-methoxy-1-methylsulfanyl-4-(2,3,5-trifluorophenyl)azetidin-2-one?
The canonical SMILES for (3R,4S)-3-methoxy-1-methylsulfanyl-4-(2,3,5-trifluorophenyl)azetidin-2-one is CO[C@H]1C(=O)N(SC)[C@H]1c1cc(F)cc(F)c1F.
What is the InChIKey of (3R,4S)-3-methoxy-1-methylsulfanyl-4-(2,3,5-trifluorophenyl)azetidin-2-one?
The InChIKey is LIXZMQKWADXRMS-VHSXEESVSA-N. The full InChI is InChI=1S/C11H10F3NO2S/c1-17-10-9(15(18-2)11(10)16)6-3-5(12)4-7(13)8(6)14/h3-4,9-10H,1-2H3/t9-,10+/m0/s1.
What are the key properties of (3R,4S)-3-methoxy-1-methylsulfanyl-4-(2,3,5-trifluorophenyl)azetidin-2-one?
(3R,4S)-3-methoxy-1-methylsulfanyl-4-(2,3,5-trifluorophenyl)azetidin-2-one has a molecular weight of 277.27 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-methoxy-1-methylsulfanyl-4-(2,3,5-trifluorophenyl)azetidin-2-one is sourced from PubChem (CID 44586753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).