1-[4-(4-tert-butylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3,5,5-trimethylhexan-1-one

C27H42N2O2S — CID 3440246

About 1-[4-(4-tert-butylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3,5,5-trimethylhexan-1-one

1-[4-(4-tert-butylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3,5,5-trimethylhexan-1-one (PubChem CID 3440246) has the molecular formula C27H42N2O2S and a molecular weight of 458.71 g/mol. Its IUPAC name is 1-[4-(4-tert-butylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3,5,5-trimethylhexan-1-one.

Molecular Properties

• Compound Name: 1-[4-(4-tert-butylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3,5,5-trimethylhexan-1-one
• PubChem CID: 3440246
• Molecular Formula: C27H42N2O2S
• Molecular Weight: 458.71 g/mol
• Exact Mass: 458.30
• IUPAC Name: 1-[4-(4-tert-butylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3,5,5-trimethylhexan-1-one
• SMILES: CC(CC(=O)N1CCC2(CC1)SCCN2C(=O)c1ccc(C(C)(C)C)cc1)CC(C)(C)C
• InChI: InChI=1S/C27H42N2O2S/c1-20(19-25(2,3)4)18-23(30)28-14-12-27(13-15-28)29(16-17-32-27)24(31)21-8-10-22(11-9-21)26(5,6)7/h8-11,20H,12-19H2,1-7H3
• InChIKey: RKHSHJCQZAWSGU-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 40.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.71
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-tert-butylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3,5,5-trimethylhexan-1-one?

The IUPAC name of 1-[4-(4-tert-butylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3,5,5-trimethylhexan-1-one (CID 3440246) is 1-[4-(4-tert-butylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3,5,5-trimethylhexan-1-one.

What is the SMILES notation for 1-[4-(4-tert-butylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3,5,5-trimethylhexan-1-one?

The canonical SMILES for 1-[4-(4-tert-butylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3,5,5-trimethylhexan-1-one is CC(CC(=O)N1CCC2(CC1)SCCN2C(=O)c1ccc(C(C)(C)C)cc1)CC(C)(C)C.

What is the InChIKey of 1-[4-(4-tert-butylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3,5,5-trimethylhexan-1-one?

The InChIKey is RKHSHJCQZAWSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N2O2S/c1-20(19-25(2,3)4)18-23(30)28-14-12-27(13-15-28)29(16-17-32-27)24(31)21-8-10-22(11-9-21)26(5,6)7/h8-11,20H,12-19H2,1-7H3.

What are the key properties of 1-[4-(4-tert-butylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3,5,5-trimethylhexan-1-one?

1-[4-(4-tert-butylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3,5,5-trimethylhexan-1-one has a molecular weight of 458.71 g/mol, XLogP of 5.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-tert-butylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3,5,5-trimethylhexan-1-one is sourced from PubChem (CID 3440246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).