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

C17H31NOS — CID 15955374

IUPAC2-methyl-4-octyl-1-thia-4-azaspiro[4.5]decan-3-one
SMILESCCCCCCCCN1C(=O)C(C)SC12CCCCC2
InChIInChI=1S/C17H31NOS/c1-3-4-5-6-7-11-14-18-16(19)15(2)20-17(18)12-9-8-10-13-17/h15H,3-14H2,1-2H3
InChIKeyBTDPRTZEDOLKAL-UHFFFAOYSA-N
MW297.51 g/mol
LogP4.97
Rot. Bonds7

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

2-methyl-4-octyl-1-thia-4-azaspiro[4.5]decan-3-one (PubChem CID 15955374) has the molecular formula C17H31NOS and a molecular weight of 297.51 g/mol. Its IUPAC name is 2-methyl-4-octyl-1-thia-4-azaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name2-methyl-4-octyl-1-thia-4-azaspiro[4.5]decan-3-one
PubChem CID15955374
Molecular FormulaC17H31NOS
Molecular Weight297.51 g/mol
Exact Mass297.21
IUPAC Name2-methyl-4-octyl-1-thia-4-azaspiro[4.5]decan-3-one
SMILESCCCCCCCCN1C(=O)C(C)SC12CCCCC2
InChIInChI=1S/C17H31NOS/c1-3-4-5-6-7-11-14-18-16(19)15(2)20-17(18)12-9-8-10-13-17/h15H,3-14H2,1-2H3
InChIKeyBTDPRTZEDOLKAL-UHFFFAOYSA-N
XLogP4.97
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.51
LogP ≤ 54.97
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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Related Compounds

1-(2-(Decylthio)ethyl)-2-pyrrolidinone
CID 124240
1-Octyl-4-thia-1-azaspiro[4.5]decan-2-one
CID 11312125
1-(2,5-Dimethylpyrrolidin-1-yl)-3-(methylsulfanyl)propan-1-one
CID 145867154
2-Cyclohexylsulfanyl-1-pyrrolidin-1-ylethanone
CID 2402560
1,2-Decylthioethylazacyclopentane-2-on
CID 22633677
1-(1-Cyclohexylsulfanylethyl)pyrrolidin-2-one
CID 121011211
1-(2-Heptyl-1,3-thiazolidin-3-yl)ethanone
CID 170854510
1-Dodecyl-4-thia-1-azaspiro[4.5]decan-2-one
CID 15955375
1-Dodecyl-3-methyl-4-thia-1-azaspiro[4.5]decan-2-one
CID 15955376
1-Octyl-4-oxo-4$l^{4}-thia-1-azaspiro[4.5]decan-2-one
CID 15955377
1-Octyl-4,4-dioxo-4$l^{6}-thia-1-azaspiro[4.5]decan-2-one
CID 15955378
1-(2-Nonylsulfanylethyl)pyrrolidin-2-one
CID 14128029

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-octyl-1-thia-4-azaspiro[4.5]decan-3-one?
The IUPAC name of 2-methyl-4-octyl-1-thia-4-azaspiro[4.5]decan-3-one (CID 15955374) is 2-methyl-4-octyl-1-thia-4-azaspiro[4.5]decan-3-one.
What is the SMILES notation for 2-methyl-4-octyl-1-thia-4-azaspiro[4.5]decan-3-one?
The canonical SMILES for 2-methyl-4-octyl-1-thia-4-azaspiro[4.5]decan-3-one is CCCCCCCCN1C(=O)C(C)SC12CCCCC2.
What is the InChIKey of 2-methyl-4-octyl-1-thia-4-azaspiro[4.5]decan-3-one?
The InChIKey is BTDPRTZEDOLKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NOS/c1-3-4-5-6-7-11-14-18-16(19)15(2)20-17(18)12-9-8-10-13-17/h15H,3-14H2,1-2H3.
What are the key properties of 2-methyl-4-octyl-1-thia-4-azaspiro[4.5]decan-3-one?
2-methyl-4-octyl-1-thia-4-azaspiro[4.5]decan-3-one has a molecular weight of 297.51 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-octyl-1-thia-4-azaspiro[4.5]decan-3-one is sourced from PubChem (CID 15955374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).