4-octyl-1-thia-4-azaspiro[4.5]decan-3-one

C16H29NOS — CID 11312125

IUPAC4-octyl-1-thia-4-azaspiro[4.5]decan-3-one
SMILESCCCCCCCCN1C(=O)CSC12CCCCC2
InChIInChI=1S/C16H29NOS/c1-2-3-4-5-6-10-13-17-15(18)14-19-16(17)11-8-7-9-12-16/h2-14H2,1H3
InChIKeyPWDMNIAGRIKJNM-UHFFFAOYSA-N
MW283.48 g/mol
LogP4.58
Rot. Bonds7

About 4-octyl-1-thia-4-azaspiro[4.5]decan-3-one

4-octyl-1-thia-4-azaspiro[4.5]decan-3-one (PubChem CID 11312125) has the molecular formula C16H29NOS and a molecular weight of 283.48 g/mol. Its IUPAC name is 4-octyl-1-thia-4-azaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name4-octyl-1-thia-4-azaspiro[4.5]decan-3-one
PubChem CID11312125
Molecular FormulaC16H29NOS
Molecular Weight283.48 g/mol
Exact Mass283.20
IUPAC Name4-octyl-1-thia-4-azaspiro[4.5]decan-3-one
SMILESCCCCCCCCN1C(=O)CSC12CCCCC2
InChIInChI=1S/C16H29NOS/c1-2-3-4-5-6-10-13-17-15(18)14-19-16(17)11-8-7-9-12-16/h2-14H2,1H3
InChIKeyPWDMNIAGRIKJNM-UHFFFAOYSA-N
XLogP4.58
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.48
LogP ≤ 54.58
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-octyl-1-thia-4-azaspiro[4.5]decan-3-one?
The IUPAC name of 4-octyl-1-thia-4-azaspiro[4.5]decan-3-one (CID 11312125) is 4-octyl-1-thia-4-azaspiro[4.5]decan-3-one.
What is the SMILES notation for 4-octyl-1-thia-4-azaspiro[4.5]decan-3-one?
The canonical SMILES for 4-octyl-1-thia-4-azaspiro[4.5]decan-3-one is CCCCCCCCN1C(=O)CSC12CCCCC2.
What is the InChIKey of 4-octyl-1-thia-4-azaspiro[4.5]decan-3-one?
The InChIKey is PWDMNIAGRIKJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NOS/c1-2-3-4-5-6-10-13-17-15(18)14-19-16(17)11-8-7-9-12-16/h2-14H2,1H3.
What are the key properties of 4-octyl-1-thia-4-azaspiro[4.5]decan-3-one?
4-octyl-1-thia-4-azaspiro[4.5]decan-3-one has a molecular weight of 283.48 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-octyl-1-thia-4-azaspiro[4.5]decan-3-one is sourced from PubChem (CID 11312125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).