3-(thian-2-ylmethyl)-1,3-diazaspiro[4.4]nonan-4-one

C13H22N2OS — CID 83270360

IUPAC3-(thian-2-ylmethyl)-1,3-diazaspiro[4.4]nonan-4-one
SMILESO=C1N(CC2CCCCS2)CNC12CCCC2
InChIInChI=1S/C13H22N2OS/c16-12-13(6-2-3-7-13)14-10-15(12)9-11-5-1-4-8-17-11/h11,14H,1-10H2
InChIKeyKYQFLIXXHBMVAE-UHFFFAOYSA-N
MW254.40 g/mol
LogP1.97
Rot. Bonds2

About 3-(thian-2-ylmethyl)-1,3-diazaspiro[4.4]nonan-4-one

3-(thian-2-ylmethyl)-1,3-diazaspiro[4.4]nonan-4-one (PubChem CID 83270360) has the molecular formula C13H22N2OS and a molecular weight of 254.40 g/mol. Its IUPAC name is 3-(thian-2-ylmethyl)-1,3-diazaspiro[4.4]nonan-4-one.

Molecular Properties

Compound Name3-(thian-2-ylmethyl)-1,3-diazaspiro[4.4]nonan-4-one
PubChem CID83270360
Molecular FormulaC13H22N2OS
Molecular Weight254.40 g/mol
Exact Mass254.15
IUPAC Name3-(thian-2-ylmethyl)-1,3-diazaspiro[4.4]nonan-4-one
SMILESO=C1N(CC2CCCCS2)CNC12CCCC2
InChIInChI=1S/C13H22N2OS/c16-12-13(6-2-3-7-13)14-10-15(12)9-11-5-1-4-8-17-11/h11,14H,1-10H2
InChIKeyKYQFLIXXHBMVAE-UHFFFAOYSA-N
XLogP1.97
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(thian-2-ylmethyl)-1,3-diazaspiro[4.4]nonan-4-one?
The IUPAC name of 3-(thian-2-ylmethyl)-1,3-diazaspiro[4.4]nonan-4-one (CID 83270360) is 3-(thian-2-ylmethyl)-1,3-diazaspiro[4.4]nonan-4-one.
What is the SMILES notation for 3-(thian-2-ylmethyl)-1,3-diazaspiro[4.4]nonan-4-one?
The canonical SMILES for 3-(thian-2-ylmethyl)-1,3-diazaspiro[4.4]nonan-4-one is O=C1N(CC2CCCCS2)CNC12CCCC2.
What is the InChIKey of 3-(thian-2-ylmethyl)-1,3-diazaspiro[4.4]nonan-4-one?
The InChIKey is KYQFLIXXHBMVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2OS/c16-12-13(6-2-3-7-13)14-10-15(12)9-11-5-1-4-8-17-11/h11,14H,1-10H2.
What are the key properties of 3-(thian-2-ylmethyl)-1,3-diazaspiro[4.4]nonan-4-one?
3-(thian-2-ylmethyl)-1,3-diazaspiro[4.4]nonan-4-one has a molecular weight of 254.40 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(thian-2-ylmethyl)-1,3-diazaspiro[4.4]nonan-4-one is sourced from PubChem (CID 83270360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).