4-benzyl-8-(2-chloroacetyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one

C16H19ClN2O2S — CID 46112764

IUPAC4-benzyl-8-(2-chloroacetyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
SMILESO=C(CCl)N1CCC2(CC1)SCC(=O)N2Cc1ccccc1
InChIInChI=1S/C16H19ClN2O2S/c17-10-14(20)18-8-6-16(7-9-18)19(15(21)12-22-16)11-13-4-2-1-3-5-13/h1-5H,6-12H2
InChIKeyUBLBEBJEURPMKW-UHFFFAOYSA-N
MW338.86 g/mol
LogP2.32
Rot. Bonds3

About 4-benzyl-8-(2-chloroacetyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one

4-benzyl-8-(2-chloroacetyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one (PubChem CID 46112764) has the molecular formula C16H19ClN2O2S and a molecular weight of 338.86 g/mol. Its IUPAC name is 4-benzyl-8-(2-chloroacetyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name4-benzyl-8-(2-chloroacetyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
PubChem CID46112764
Molecular FormulaC16H19ClN2O2S
Molecular Weight338.86 g/mol
Exact Mass338.09
IUPAC Name4-benzyl-8-(2-chloroacetyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
SMILESO=C(CCl)N1CCC2(CC1)SCC(=O)N2Cc1ccccc1
InChIInChI=1S/C16H19ClN2O2S/c17-10-14(20)18-8-6-16(7-9-18)19(15(21)12-22-16)11-13-4-2-1-3-5-13/h1-5H,6-12H2
InChIKeyUBLBEBJEURPMKW-UHFFFAOYSA-N
XLogP2.32
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.86
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-8-(2-chloroacetyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one?
The IUPAC name of 4-benzyl-8-(2-chloroacetyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one (CID 46112764) is 4-benzyl-8-(2-chloroacetyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one.
What is the SMILES notation for 4-benzyl-8-(2-chloroacetyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one?
The canonical SMILES for 4-benzyl-8-(2-chloroacetyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one is O=C(CCl)N1CCC2(CC1)SCC(=O)N2Cc1ccccc1.
What is the InChIKey of 4-benzyl-8-(2-chloroacetyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one?
The InChIKey is UBLBEBJEURPMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O2S/c17-10-14(20)18-8-6-16(7-9-18)19(15(21)12-22-16)11-13-4-2-1-3-5-13/h1-5H,6-12H2.
What are the key properties of 4-benzyl-8-(2-chloroacetyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one?
4-benzyl-8-(2-chloroacetyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one has a molecular weight of 338.86 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-8-(2-chloroacetyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 46112764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).