2-(2-phenylsulfanylbutanoyl)-5-oxa-2,7-diazaspiro[3.4]octan-6-one

C15H18N2O3S — CID 126819005

IUPAC2-(2-phenylsulfanylbutanoyl)-5-oxa-2,7-diazaspiro[3.4]octan-6-one
SMILESCCC(Sc1ccccc1)C(=O)N1CC2(CNC(=O)O2)C1
InChIInChI=1S/C15H18N2O3S/c1-2-12(21-11-6-4-3-5-7-11)13(18)17-9-15(10-17)8-16-14(19)20-15/h3-7,12H,2,8-10H2,1H3,(H,16,19)
InChIKeyXDYHVSFYQVOXEE-UHFFFAOYSA-N
MW306.39 g/mol
LogP1.88
Rot. Bonds4

About 2-(2-phenylsulfanylbutanoyl)-5-oxa-2,7-diazaspiro[3.4]octan-6-one

2-(2-phenylsulfanylbutanoyl)-5-oxa-2,7-diazaspiro[3.4]octan-6-one (PubChem CID 126819005) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is 2-(2-phenylsulfanylbutanoyl)-5-oxa-2,7-diazaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name2-(2-phenylsulfanylbutanoyl)-5-oxa-2,7-diazaspiro[3.4]octan-6-one
PubChem CID126819005
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name2-(2-phenylsulfanylbutanoyl)-5-oxa-2,7-diazaspiro[3.4]octan-6-one
SMILESCCC(Sc1ccccc1)C(=O)N1CC2(CNC(=O)O2)C1
InChIInChI=1S/C15H18N2O3S/c1-2-12(21-11-6-4-3-5-7-11)13(18)17-9-15(10-17)8-16-14(19)20-15/h3-7,12H,2,8-10H2,1H3,(H,16,19)
InChIKeyXDYHVSFYQVOXEE-UHFFFAOYSA-N
XLogP1.88
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylsulfanylbutanoyl)-5-oxa-2,7-diazaspiro[3.4]octan-6-one?
The IUPAC name of 2-(2-phenylsulfanylbutanoyl)-5-oxa-2,7-diazaspiro[3.4]octan-6-one (CID 126819005) is 2-(2-phenylsulfanylbutanoyl)-5-oxa-2,7-diazaspiro[3.4]octan-6-one.
What is the SMILES notation for 2-(2-phenylsulfanylbutanoyl)-5-oxa-2,7-diazaspiro[3.4]octan-6-one?
The canonical SMILES for 2-(2-phenylsulfanylbutanoyl)-5-oxa-2,7-diazaspiro[3.4]octan-6-one is CCC(Sc1ccccc1)C(=O)N1CC2(CNC(=O)O2)C1.
What is the InChIKey of 2-(2-phenylsulfanylbutanoyl)-5-oxa-2,7-diazaspiro[3.4]octan-6-one?
The InChIKey is XDYHVSFYQVOXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-2-12(21-11-6-4-3-5-7-11)13(18)17-9-15(10-17)8-16-14(19)20-15/h3-7,12H,2,8-10H2,1H3,(H,16,19).
What are the key properties of 2-(2-phenylsulfanylbutanoyl)-5-oxa-2,7-diazaspiro[3.4]octan-6-one?
2-(2-phenylsulfanylbutanoyl)-5-oxa-2,7-diazaspiro[3.4]octan-6-one has a molecular weight of 306.39 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylsulfanylbutanoyl)-5-oxa-2,7-diazaspiro[3.4]octan-6-one is sourced from PubChem (CID 126819005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).