1-phenyl-4-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)butane-1,4-dione

C15H17NO2S — CID 122272636

IUPAC1-phenyl-4-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)butane-1,4-dione
SMILESO=C(CCC(=O)N1CC2CC1CS2)c1ccccc1
InChIInChI=1S/C15H17NO2S/c17-14(11-4-2-1-3-5-11)6-7-15(18)16-9-13-8-12(16)10-19-13/h1-5,12-13H,6-10H2
InChIKeyWOBXUQPQTNMYDN-UHFFFAOYSA-N
MW275.37 g/mol
LogP2.37
Rot. Bonds4

About 1-phenyl-4-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)butane-1,4-dione

1-phenyl-4-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)butane-1,4-dione (PubChem CID 122272636) has the molecular formula C15H17NO2S and a molecular weight of 275.37 g/mol. Its IUPAC name is 1-phenyl-4-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-phenyl-4-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)butane-1,4-dione
PubChem CID122272636
Molecular FormulaC15H17NO2S
Molecular Weight275.37 g/mol
Exact Mass275.10
IUPAC Name1-phenyl-4-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)butane-1,4-dione
SMILESO=C(CCC(=O)N1CC2CC1CS2)c1ccccc1
InChIInChI=1S/C15H17NO2S/c17-14(11-4-2-1-3-5-11)6-7-15(18)16-9-13-8-12(16)10-19-13/h1-5,12-13H,6-10H2
InChIKeyWOBXUQPQTNMYDN-UHFFFAOYSA-N
XLogP2.37
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-4-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)butane-1,4-dione?
The IUPAC name of 1-phenyl-4-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)butane-1,4-dione (CID 122272636) is 1-phenyl-4-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)butane-1,4-dione.
What is the SMILES notation for 1-phenyl-4-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)butane-1,4-dione?
The canonical SMILES for 1-phenyl-4-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)butane-1,4-dione is O=C(CCC(=O)N1CC2CC1CS2)c1ccccc1.
What is the InChIKey of 1-phenyl-4-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)butane-1,4-dione?
The InChIKey is WOBXUQPQTNMYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S/c17-14(11-4-2-1-3-5-11)6-7-15(18)16-9-13-8-12(16)10-19-13/h1-5,12-13H,6-10H2.
What are the key properties of 1-phenyl-4-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)butane-1,4-dione?
1-phenyl-4-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)butane-1,4-dione has a molecular weight of 275.37 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-4-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)butane-1,4-dione is sourced from PubChem (CID 122272636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).