(2S,3S)-5-phenyl-2-phenylsulfanyl-6-oxa-4-azaspiro[2.4]hept-4-en-7-one

C17H13NO2S — CID 10685288

IUPAC(2S,3S)-5-phenyl-2-phenylsulfanyl-6-oxa-4-azaspiro[2.4]hept-4-en-7-one
SMILESO=C1OC(c2ccccc2)=N[C@@]12C[C@@H]2Sc1ccccc1
InChIInChI=1S/C17H13NO2S/c19-16-17(11-14(17)21-13-9-5-2-6-10-13)18-15(20-16)12-7-3-1-4-8-12/h1-10,14H,11H2/t14-,17+/m0/s1
InChIKeyVIXVFOVFSREJTF-WMLDXEAASA-N
MW295.36 g/mol
LogP3.29
Rot. Bonds3

About (2S,3S)-5-phenyl-2-phenylsulfanyl-6-oxa-4-azaspiro[2.4]hept-4-en-7-one

(2S,3S)-5-phenyl-2-phenylsulfanyl-6-oxa-4-azaspiro[2.4]hept-4-en-7-one (PubChem CID 10685288) has the molecular formula C17H13NO2S and a molecular weight of 295.36 g/mol. Its IUPAC name is (2S,3S)-5-phenyl-2-phenylsulfanyl-6-oxa-4-azaspiro[2.4]hept-4-en-7-one.

Molecular Properties

Compound Name(2S,3S)-5-phenyl-2-phenylsulfanyl-6-oxa-4-azaspiro[2.4]hept-4-en-7-one
PubChem CID10685288
Molecular FormulaC17H13NO2S
Molecular Weight295.36 g/mol
Exact Mass295.07
IUPAC Name(2S,3S)-5-phenyl-2-phenylsulfanyl-6-oxa-4-azaspiro[2.4]hept-4-en-7-one
SMILESO=C1OC(c2ccccc2)=N[C@@]12C[C@@H]2Sc1ccccc1
InChIInChI=1S/C17H13NO2S/c19-16-17(11-14(17)21-13-9-5-2-6-10-13)18-15(20-16)12-7-3-1-4-8-12/h1-10,14H,11H2/t14-,17+/m0/s1
InChIKeyVIXVFOVFSREJTF-WMLDXEAASA-N
XLogP3.29
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-5-phenyl-2-phenylsulfanyl-6-oxa-4-azaspiro[2.4]hept-4-en-7-one?
The IUPAC name of (2S,3S)-5-phenyl-2-phenylsulfanyl-6-oxa-4-azaspiro[2.4]hept-4-en-7-one (CID 10685288) is (2S,3S)-5-phenyl-2-phenylsulfanyl-6-oxa-4-azaspiro[2.4]hept-4-en-7-one.
What is the SMILES notation for (2S,3S)-5-phenyl-2-phenylsulfanyl-6-oxa-4-azaspiro[2.4]hept-4-en-7-one?
The canonical SMILES for (2S,3S)-5-phenyl-2-phenylsulfanyl-6-oxa-4-azaspiro[2.4]hept-4-en-7-one is O=C1OC(c2ccccc2)=N[C@@]12C[C@@H]2Sc1ccccc1.
What is the InChIKey of (2S,3S)-5-phenyl-2-phenylsulfanyl-6-oxa-4-azaspiro[2.4]hept-4-en-7-one?
The InChIKey is VIXVFOVFSREJTF-WMLDXEAASA-N. The full InChI is InChI=1S/C17H13NO2S/c19-16-17(11-14(17)21-13-9-5-2-6-10-13)18-15(20-16)12-7-3-1-4-8-12/h1-10,14H,11H2/t14-,17+/m0/s1.
What are the key properties of (2S,3S)-5-phenyl-2-phenylsulfanyl-6-oxa-4-azaspiro[2.4]hept-4-en-7-one?
(2S,3S)-5-phenyl-2-phenylsulfanyl-6-oxa-4-azaspiro[2.4]hept-4-en-7-one has a molecular weight of 295.36 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-5-phenyl-2-phenylsulfanyl-6-oxa-4-azaspiro[2.4]hept-4-en-7-one is sourced from PubChem (CID 10685288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).