3-(bromomethyl)-8-thia-2-azaspiro[4.5]decan-1-one

C9H14BrNOS — CID 165163831

IUPAC3-(bromomethyl)-8-thia-2-azaspiro[4.5]decan-1-one
SMILESO=C1NC(CBr)CC12CCSCC2
InChIInChI=1S/C9H14BrNOS/c10-6-7-5-9(8(12)11-7)1-3-13-4-2-9/h7H,1-6H2,(H,11,12)
InChIKeyAGSULEFOAUNJMJ-UHFFFAOYSA-N
MW264.19 g/mol
LogP1.78
Rot. Bonds1

About 3-(bromomethyl)-8-thia-2-azaspiro[4.5]decan-1-one

3-(bromomethyl)-8-thia-2-azaspiro[4.5]decan-1-one (PubChem CID 165163831) has the molecular formula C9H14BrNOS and a molecular weight of 264.19 g/mol. Its IUPAC name is 3-(bromomethyl)-8-thia-2-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name3-(bromomethyl)-8-thia-2-azaspiro[4.5]decan-1-one
PubChem CID165163831
Molecular FormulaC9H14BrNOS
Molecular Weight264.19 g/mol
Exact Mass263.00
IUPAC Name3-(bromomethyl)-8-thia-2-azaspiro[4.5]decan-1-one
SMILESO=C1NC(CBr)CC12CCSCC2
InChIInChI=1S/C9H14BrNOS/c10-6-7-5-9(8(12)11-7)1-3-13-4-2-9/h7H,1-6H2,(H,11,12)
InChIKeyAGSULEFOAUNJMJ-UHFFFAOYSA-N
XLogP1.78
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.19
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-(bromomethyl)-8-thia-2-azaspiro[4.5]decan-1-one?
The IUPAC name of 3-(bromomethyl)-8-thia-2-azaspiro[4.5]decan-1-one (CID 165163831) is 3-(bromomethyl)-8-thia-2-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 3-(bromomethyl)-8-thia-2-azaspiro[4.5]decan-1-one?
The canonical SMILES for 3-(bromomethyl)-8-thia-2-azaspiro[4.5]decan-1-one is O=C1NC(CBr)CC12CCSCC2.
What is the InChIKey of 3-(bromomethyl)-8-thia-2-azaspiro[4.5]decan-1-one?
The InChIKey is AGSULEFOAUNJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrNOS/c10-6-7-5-9(8(12)11-7)1-3-13-4-2-9/h7H,1-6H2,(H,11,12).
What are the key properties of 3-(bromomethyl)-8-thia-2-azaspiro[4.5]decan-1-one?
3-(bromomethyl)-8-thia-2-azaspiro[4.5]decan-1-one has a molecular weight of 264.19 g/mol, XLogP of 1.78, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-8-thia-2-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 165163831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).