4-dodecyl-2-methyl-1-thia-4-azaspiro[4.5]decan-3-one

C21H39NOS — CID 15955376

IUPAC4-dodecyl-2-methyl-1-thia-4-azaspiro[4.5]decan-3-one
SMILESCCCCCCCCCCCCN1C(=O)C(C)SC12CCCCC2
InChIInChI=1S/C21H39NOS/c1-3-4-5-6-7-8-9-10-11-15-18-22-20(23)19(2)24-21(22)16-13-12-14-17-21/h19H,3-18H2,1-2H3
InChIKeyLUGPUBPLQRDMLN-UHFFFAOYSA-N
MW353.62 g/mol
LogP6.53
Rot. Bonds11

About 4-dodecyl-2-methyl-1-thia-4-azaspiro[4.5]decan-3-one

4-dodecyl-2-methyl-1-thia-4-azaspiro[4.5]decan-3-one (PubChem CID 15955376) has the molecular formula C21H39NOS and a molecular weight of 353.62 g/mol. Its IUPAC name is 4-dodecyl-2-methyl-1-thia-4-azaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name4-dodecyl-2-methyl-1-thia-4-azaspiro[4.5]decan-3-one
PubChem CID15955376
Molecular FormulaC21H39NOS
Molecular Weight353.62 g/mol
Exact Mass353.28
IUPAC Name4-dodecyl-2-methyl-1-thia-4-azaspiro[4.5]decan-3-one
SMILESCCCCCCCCCCCCN1C(=O)C(C)SC12CCCCC2
InChIInChI=1S/C21H39NOS/c1-3-4-5-6-7-8-9-10-11-15-18-22-20(23)19(2)24-21(22)16-13-12-14-17-21/h19H,3-18H2,1-2H3
InChIKeyLUGPUBPLQRDMLN-UHFFFAOYSA-N
XLogP6.53
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.62
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-dodecyl-2-methyl-1-thia-4-azaspiro[4.5]decan-3-one?
The IUPAC name of 4-dodecyl-2-methyl-1-thia-4-azaspiro[4.5]decan-3-one (CID 15955376) is 4-dodecyl-2-methyl-1-thia-4-azaspiro[4.5]decan-3-one.
What is the SMILES notation for 4-dodecyl-2-methyl-1-thia-4-azaspiro[4.5]decan-3-one?
The canonical SMILES for 4-dodecyl-2-methyl-1-thia-4-azaspiro[4.5]decan-3-one is CCCCCCCCCCCCN1C(=O)C(C)SC12CCCCC2.
What is the InChIKey of 4-dodecyl-2-methyl-1-thia-4-azaspiro[4.5]decan-3-one?
The InChIKey is LUGPUBPLQRDMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39NOS/c1-3-4-5-6-7-8-9-10-11-15-18-22-20(23)19(2)24-21(22)16-13-12-14-17-21/h19H,3-18H2,1-2H3.
What are the key properties of 4-dodecyl-2-methyl-1-thia-4-azaspiro[4.5]decan-3-one?
4-dodecyl-2-methyl-1-thia-4-azaspiro[4.5]decan-3-one has a molecular weight of 353.62 g/mol, XLogP of 6.53, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dodecyl-2-methyl-1-thia-4-azaspiro[4.5]decan-3-one is sourced from PubChem (CID 15955376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).