1-benzyl-7-thia-2-azaspiro[4.4]nonan-3-one

C14H17NOS — CID 66103043

IUPAC1-benzyl-7-thia-2-azaspiro[4.4]nonan-3-one
SMILESO=C1CC2(CCSC2)C(Cc2ccccc2)N1
InChIInChI=1S/C14H17NOS/c16-13-9-14(6-7-17-10-14)12(15-13)8-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,15,16)
InChIKeyCHKPQDNEKRAUOD-UHFFFAOYSA-N
MW247.36 g/mol
LogP2.24
Rot. Bonds2

About 1-benzyl-7-thia-2-azaspiro[4.4]nonan-3-one

1-benzyl-7-thia-2-azaspiro[4.4]nonan-3-one (PubChem CID 66103043) has the molecular formula C14H17NOS and a molecular weight of 247.36 g/mol. Its IUPAC name is 1-benzyl-7-thia-2-azaspiro[4.4]nonan-3-one.

Molecular Properties

Compound Name1-benzyl-7-thia-2-azaspiro[4.4]nonan-3-one
PubChem CID66103043
Molecular FormulaC14H17NOS
Molecular Weight247.36 g/mol
Exact Mass247.10
IUPAC Name1-benzyl-7-thia-2-azaspiro[4.4]nonan-3-one
SMILESO=C1CC2(CCSC2)C(Cc2ccccc2)N1
InChIInChI=1S/C14H17NOS/c16-13-9-14(6-7-17-10-14)12(15-13)8-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,15,16)
InChIKeyCHKPQDNEKRAUOD-UHFFFAOYSA-N
XLogP2.24
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-7-thia-2-azaspiro[4.4]nonan-3-one?
The IUPAC name of 1-benzyl-7-thia-2-azaspiro[4.4]nonan-3-one (CID 66103043) is 1-benzyl-7-thia-2-azaspiro[4.4]nonan-3-one.
What is the SMILES notation for 1-benzyl-7-thia-2-azaspiro[4.4]nonan-3-one?
The canonical SMILES for 1-benzyl-7-thia-2-azaspiro[4.4]nonan-3-one is O=C1CC2(CCSC2)C(Cc2ccccc2)N1.
What is the InChIKey of 1-benzyl-7-thia-2-azaspiro[4.4]nonan-3-one?
The InChIKey is CHKPQDNEKRAUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NOS/c16-13-9-14(6-7-17-10-14)12(15-13)8-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,15,16).
What are the key properties of 1-benzyl-7-thia-2-azaspiro[4.4]nonan-3-one?
1-benzyl-7-thia-2-azaspiro[4.4]nonan-3-one has a molecular weight of 247.36 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-7-thia-2-azaspiro[4.4]nonan-3-one is sourced from PubChem (CID 66103043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).