(2S,5S)-10-phenyl-5-phenylsulfanyl-6,9,11-trioxa-3-azatricyclo[5.4.0.02,4]undecane

C19H19NO3S — CID 134814351

IUPAC(2S,5S)-10-phenyl-5-phenylsulfanyl-6,9,11-trioxa-3-azatricyclo[5.4.0.02,4]undecane
SMILESc1ccc(S[C@@H]2OC3COC(c4ccccc4)OC3[C@H]3NC32)cc1
InChIInChI=1S/C19H19NO3S/c1-3-7-12(8-4-1)18-21-11-14-17(23-18)15-16(20-15)19(22-14)24-13-9-5-2-6-10-13/h1-10,14-20H,11H2/t14?,15-,16?,17?,18?,19-/m0/s1
InChIKeyBSRCFQYEJJUDIM-SLMDSZGXSA-N
MW341.43 g/mol
LogP2.96
Rot. Bonds3

About (2S,5S)-10-phenyl-5-phenylsulfanyl-6,9,11-trioxa-3-azatricyclo[5.4.0.02,4]undecane

(2S,5S)-10-phenyl-5-phenylsulfanyl-6,9,11-trioxa-3-azatricyclo[5.4.0.02,4]undecane (PubChem CID 134814351) has the molecular formula C19H19NO3S and a molecular weight of 341.43 g/mol. Its IUPAC name is (2S,5S)-10-phenyl-5-phenylsulfanyl-6,9,11-trioxa-3-azatricyclo[5.4.0.02,4]undecane.

Molecular Properties

Compound Name(2S,5S)-10-phenyl-5-phenylsulfanyl-6,9,11-trioxa-3-azatricyclo[5.4.0.02,4]undecane
PubChem CID134814351
Molecular FormulaC19H19NO3S
Molecular Weight341.43 g/mol
Exact Mass341.11
IUPAC Name(2S,5S)-10-phenyl-5-phenylsulfanyl-6,9,11-trioxa-3-azatricyclo[5.4.0.02,4]undecane
SMILESc1ccc(S[C@@H]2OC3COC(c4ccccc4)OC3[C@H]3NC32)cc1
InChIInChI=1S/C19H19NO3S/c1-3-7-12(8-4-1)18-21-11-14-17(23-18)15-16(20-15)19(22-14)24-13-9-5-2-6-10-13/h1-10,14-20H,11H2/t14?,15-,16?,17?,18?,19-/m0/s1
InChIKeyBSRCFQYEJJUDIM-SLMDSZGXSA-N
XLogP2.96
TPSA49.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-10-phenyl-5-phenylsulfanyl-6,9,11-trioxa-3-azatricyclo[5.4.0.02,4]undecane?
The IUPAC name of (2S,5S)-10-phenyl-5-phenylsulfanyl-6,9,11-trioxa-3-azatricyclo[5.4.0.02,4]undecane (CID 134814351) is (2S,5S)-10-phenyl-5-phenylsulfanyl-6,9,11-trioxa-3-azatricyclo[5.4.0.02,4]undecane.
What is the SMILES notation for (2S,5S)-10-phenyl-5-phenylsulfanyl-6,9,11-trioxa-3-azatricyclo[5.4.0.02,4]undecane?
The canonical SMILES for (2S,5S)-10-phenyl-5-phenylsulfanyl-6,9,11-trioxa-3-azatricyclo[5.4.0.02,4]undecane is c1ccc(S[C@@H]2OC3COC(c4ccccc4)OC3[C@H]3NC32)cc1.
What is the InChIKey of (2S,5S)-10-phenyl-5-phenylsulfanyl-6,9,11-trioxa-3-azatricyclo[5.4.0.02,4]undecane?
The InChIKey is BSRCFQYEJJUDIM-SLMDSZGXSA-N. The full InChI is InChI=1S/C19H19NO3S/c1-3-7-12(8-4-1)18-21-11-14-17(23-18)15-16(20-15)19(22-14)24-13-9-5-2-6-10-13/h1-10,14-20H,11H2/t14?,15-,16?,17?,18?,19-/m0/s1.
What are the key properties of (2S,5S)-10-phenyl-5-phenylsulfanyl-6,9,11-trioxa-3-azatricyclo[5.4.0.02,4]undecane?
(2S,5S)-10-phenyl-5-phenylsulfanyl-6,9,11-trioxa-3-azatricyclo[5.4.0.02,4]undecane has a molecular weight of 341.43 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-10-phenyl-5-phenylsulfanyl-6,9,11-trioxa-3-azatricyclo[5.4.0.02,4]undecane is sourced from PubChem (CID 134814351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).