2-(cyclooctylmethyl)-7-methoxy-1-thia-3-azaspiro[4.5]dec-2-en-4-one

C18H29NO2S — CID 58048223

IUPAC2-(cyclooctylmethyl)-7-methoxy-1-thia-3-azaspiro[4.5]dec-2-en-4-one
SMILESCOC1CCCC2(C1)SC(CC1CCCCCCC1)=NC2=O
InChIInChI=1S/C18H29NO2S/c1-21-15-10-7-11-18(13-15)17(20)19-16(22-18)12-14-8-5-3-2-4-6-9-14/h14-15H,2-13H2,1H3
InChIKeyCCYLDOJZLVSVAD-UHFFFAOYSA-N
MW323.50 g/mol
LogP4.74
Rot. Bonds3

About 2-(cyclooctylmethyl)-7-methoxy-1-thia-3-azaspiro[4.5]dec-2-en-4-one

2-(cyclooctylmethyl)-7-methoxy-1-thia-3-azaspiro[4.5]dec-2-en-4-one (PubChem CID 58048223) has the molecular formula C18H29NO2S and a molecular weight of 323.50 g/mol. Its IUPAC name is 2-(cyclooctylmethyl)-7-methoxy-1-thia-3-azaspiro[4.5]dec-2-en-4-one.

Molecular Properties

Compound Name2-(cyclooctylmethyl)-7-methoxy-1-thia-3-azaspiro[4.5]dec-2-en-4-one
PubChem CID58048223
Molecular FormulaC18H29NO2S
Molecular Weight323.50 g/mol
Exact Mass323.19
IUPAC Name2-(cyclooctylmethyl)-7-methoxy-1-thia-3-azaspiro[4.5]dec-2-en-4-one
SMILESCOC1CCCC2(C1)SC(CC1CCCCCCC1)=NC2=O
InChIInChI=1S/C18H29NO2S/c1-21-15-10-7-11-18(13-15)17(20)19-16(22-18)12-14-8-5-3-2-4-6-9-14/h14-15H,2-13H2,1H3
InChIKeyCCYLDOJZLVSVAD-UHFFFAOYSA-N
XLogP4.74
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.50
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclooctylmethyl)-7-methoxy-1-thia-3-azaspiro[4.5]dec-2-en-4-one?
The IUPAC name of 2-(cyclooctylmethyl)-7-methoxy-1-thia-3-azaspiro[4.5]dec-2-en-4-one (CID 58048223) is 2-(cyclooctylmethyl)-7-methoxy-1-thia-3-azaspiro[4.5]dec-2-en-4-one.
What is the SMILES notation for 2-(cyclooctylmethyl)-7-methoxy-1-thia-3-azaspiro[4.5]dec-2-en-4-one?
The canonical SMILES for 2-(cyclooctylmethyl)-7-methoxy-1-thia-3-azaspiro[4.5]dec-2-en-4-one is COC1CCCC2(C1)SC(CC1CCCCCCC1)=NC2=O.
What is the InChIKey of 2-(cyclooctylmethyl)-7-methoxy-1-thia-3-azaspiro[4.5]dec-2-en-4-one?
The InChIKey is CCYLDOJZLVSVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2S/c1-21-15-10-7-11-18(13-15)17(20)19-16(22-18)12-14-8-5-3-2-4-6-9-14/h14-15H,2-13H2,1H3.
What are the key properties of 2-(cyclooctylmethyl)-7-methoxy-1-thia-3-azaspiro[4.5]dec-2-en-4-one?
2-(cyclooctylmethyl)-7-methoxy-1-thia-3-azaspiro[4.5]dec-2-en-4-one has a molecular weight of 323.50 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclooctylmethyl)-7-methoxy-1-thia-3-azaspiro[4.5]dec-2-en-4-one is sourced from PubChem (CID 58048223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).