8-butanoyl-4-(4-fluorophenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one

C17H21FN2O2S — CID 46112846

IUPAC8-butanoyl-4-(4-fluorophenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
SMILESCCCC(=O)N1CCC2(CC1)SCC(=O)N2c1ccc(F)cc1
InChIInChI=1S/C17H21FN2O2S/c1-2-3-15(21)19-10-8-17(9-11-19)20(16(22)12-23-17)14-6-4-13(18)5-7-14/h4-7H,2-3,8-12H2,1H3
InChIKeyDGVNPDWKHWMKFU-UHFFFAOYSA-N
MW336.43 g/mol
LogP3.02
Rot. Bonds3

About 8-butanoyl-4-(4-fluorophenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one

8-butanoyl-4-(4-fluorophenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one (PubChem CID 46112846) has the molecular formula C17H21FN2O2S and a molecular weight of 336.43 g/mol. Its IUPAC name is 8-butanoyl-4-(4-fluorophenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name8-butanoyl-4-(4-fluorophenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
PubChem CID46112846
Molecular FormulaC17H21FN2O2S
Molecular Weight336.43 g/mol
Exact Mass336.13
IUPAC Name8-butanoyl-4-(4-fluorophenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
SMILESCCCC(=O)N1CCC2(CC1)SCC(=O)N2c1ccc(F)cc1
InChIInChI=1S/C17H21FN2O2S/c1-2-3-15(21)19-10-8-17(9-11-19)20(16(22)12-23-17)14-6-4-13(18)5-7-14/h4-7H,2-3,8-12H2,1H3
InChIKeyDGVNPDWKHWMKFU-UHFFFAOYSA-N
XLogP3.02
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-butanoyl-4-(4-fluorophenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one?
The IUPAC name of 8-butanoyl-4-(4-fluorophenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one (CID 46112846) is 8-butanoyl-4-(4-fluorophenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one.
What is the SMILES notation for 8-butanoyl-4-(4-fluorophenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one?
The canonical SMILES for 8-butanoyl-4-(4-fluorophenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one is CCCC(=O)N1CCC2(CC1)SCC(=O)N2c1ccc(F)cc1.
What is the InChIKey of 8-butanoyl-4-(4-fluorophenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one?
The InChIKey is DGVNPDWKHWMKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O2S/c1-2-3-15(21)19-10-8-17(9-11-19)20(16(22)12-23-17)14-6-4-13(18)5-7-14/h4-7H,2-3,8-12H2,1H3.
What are the key properties of 8-butanoyl-4-(4-fluorophenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one?
8-butanoyl-4-(4-fluorophenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one has a molecular weight of 336.43 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butanoyl-4-(4-fluorophenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 46112846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).