8-but-2-ynoyl-4-(2-methoxyethyl)-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one

C14H20N2O5S — CID 146072776

IUPAC8-but-2-ynoyl-4-(2-methoxyethyl)-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one
SMILESCC#CC(=O)N1CCC2(CC1)N(CCOC)C(=O)CS2(=O)=O
InChIInChI=1S/C14H20N2O5S/c1-3-4-12(17)15-7-5-14(6-8-15)16(9-10-21-2)13(18)11-22(14,19)20/h5-11H2,1-2H3
InChIKeyZZZDXOGOOPMJDP-UHFFFAOYSA-N
MW328.39 g/mol
LogP-0.77
Rot. Bonds3

About 8-but-2-ynoyl-4-(2-methoxyethyl)-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one

8-but-2-ynoyl-4-(2-methoxyethyl)-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one (PubChem CID 146072776) has the molecular formula C14H20N2O5S and a molecular weight of 328.39 g/mol. Its IUPAC name is 8-but-2-ynoyl-4-(2-methoxyethyl)-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name8-but-2-ynoyl-4-(2-methoxyethyl)-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one
PubChem CID146072776
Molecular FormulaC14H20N2O5S
Molecular Weight328.39 g/mol
Exact Mass328.11
IUPAC Name8-but-2-ynoyl-4-(2-methoxyethyl)-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one
SMILESCC#CC(=O)N1CCC2(CC1)N(CCOC)C(=O)CS2(=O)=O
InChIInChI=1S/C14H20N2O5S/c1-3-4-12(17)15-7-5-14(6-8-15)16(9-10-21-2)13(18)11-22(14,19)20/h5-11H2,1-2H3
InChIKeyZZZDXOGOOPMJDP-UHFFFAOYSA-N
XLogP-0.77
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 5-0.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-but-2-ynoyl-4-(2-methoxyethyl)-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one?
The IUPAC name of 8-but-2-ynoyl-4-(2-methoxyethyl)-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one (CID 146072776) is 8-but-2-ynoyl-4-(2-methoxyethyl)-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one.
What is the SMILES notation for 8-but-2-ynoyl-4-(2-methoxyethyl)-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one?
The canonical SMILES for 8-but-2-ynoyl-4-(2-methoxyethyl)-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one is CC#CC(=O)N1CCC2(CC1)N(CCOC)C(=O)CS2(=O)=O.
What is the InChIKey of 8-but-2-ynoyl-4-(2-methoxyethyl)-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one?
The InChIKey is ZZZDXOGOOPMJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5S/c1-3-4-12(17)15-7-5-14(6-8-15)16(9-10-21-2)13(18)11-22(14,19)20/h5-11H2,1-2H3.
What are the key properties of 8-but-2-ynoyl-4-(2-methoxyethyl)-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one?
8-but-2-ynoyl-4-(2-methoxyethyl)-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one has a molecular weight of 328.39 g/mol, XLogP of -0.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-but-2-ynoyl-4-(2-methoxyethyl)-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 146072776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).