3,3-dimethyl-1-[4-(3-methylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one

C18H32N2O2S — CID 811452

About 3,3-dimethyl-1-[4-(3-methylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one

3,3-dimethyl-1-[4-(3-methylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one (PubChem CID 811452) has the molecular formula C18H32N2O2S and a molecular weight of 340.53 g/mol. Its IUPAC name is 3,3-dimethyl-1-[4-(3-methylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one.

Molecular Properties

• Compound Name: 3,3-dimethyl-1-[4-(3-methylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one
• PubChem CID: 811452
• Molecular Formula: C18H32N2O2S
• Molecular Weight: 340.53 g/mol
• Exact Mass: 340.22
• IUPAC Name: 3,3-dimethyl-1-[4-(3-methylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one
• SMILES: CC(C)CC(=O)N1CCSC12CCN(C(=O)CC(C)(C)C)CC2
• InChI: InChI=1S/C18H32N2O2S/c1-14(2)12-15(21)20-10-11-23-18(20)6-8-19(9-7-18)16(22)13-17(3,4)5/h14H,6-13H2,1-5H3
• InChIKey: LRBHTKNJKGDHSC-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 40.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	340.53
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[4-(3-methylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one?

The IUPAC name of 3,3-dimethyl-1-[4-(3-methylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one (CID 811452) is 3,3-dimethyl-1-[4-(3-methylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one.

What is the SMILES notation for 3,3-dimethyl-1-[4-(3-methylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one?

The canonical SMILES for 3,3-dimethyl-1-[4-(3-methylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one is CC(C)CC(=O)N1CCSC12CCN(C(=O)CC(C)(C)C)CC2.

What is the InChIKey of 3,3-dimethyl-1-[4-(3-methylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one?

The InChIKey is LRBHTKNJKGDHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O2S/c1-14(2)12-15(21)20-10-11-23-18(20)6-8-19(9-7-18)16(22)13-17(3,4)5/h14H,6-13H2,1-5H3.

What are the key properties of 3,3-dimethyl-1-[4-(3-methylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one?

3,3-dimethyl-1-[4-(3-methylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one has a molecular weight of 340.53 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dimethyl-1-[4-(3-methylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one is sourced from PubChem (CID 811452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).