2-(4-octyl-3-oxo-1-thia-4-azaspiro[4.5]decan-2-yl)acetic acid

C18H31NO3S — CID 15955380

IUPAC2-(4-octyl-3-oxo-1-thia-4-azaspiro[4.5]decan-2-yl)acetic acid
SMILESCCCCCCCCN1C(=O)C(CC(=O)O)SC12CCCCC2
InChIInChI=1S/C18H31NO3S/c1-2-3-4-5-6-10-13-19-17(22)15(14-16(20)21)23-18(19)11-8-7-9-12-18/h15H,2-14H2,1H3,(H,20,21)
InChIKeyYRQNCFJKDPWNGM-UHFFFAOYSA-N
MW341.52 g/mol
LogP4.43
Rot. Bonds9

About 2-(4-octyl-3-oxo-1-thia-4-azaspiro[4.5]decan-2-yl)acetic acid

2-(4-octyl-3-oxo-1-thia-4-azaspiro[4.5]decan-2-yl)acetic acid (PubChem CID 15955380) has the molecular formula C18H31NO3S and a molecular weight of 341.52 g/mol. Its IUPAC name is 2-(4-octyl-3-oxo-1-thia-4-azaspiro[4.5]decan-2-yl)acetic acid.

Molecular Properties

Compound Name2-(4-octyl-3-oxo-1-thia-4-azaspiro[4.5]decan-2-yl)acetic acid
PubChem CID15955380
Molecular FormulaC18H31NO3S
Molecular Weight341.52 g/mol
Exact Mass341.20
IUPAC Name2-(4-octyl-3-oxo-1-thia-4-azaspiro[4.5]decan-2-yl)acetic acid
SMILESCCCCCCCCN1C(=O)C(CC(=O)O)SC12CCCCC2
InChIInChI=1S/C18H31NO3S/c1-2-3-4-5-6-10-13-19-17(22)15(14-16(20)21)23-18(19)11-8-7-9-12-18/h15H,2-14H2,1H3,(H,20,21)
InChIKeyYRQNCFJKDPWNGM-UHFFFAOYSA-N
XLogP4.43
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.52
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Thia-4-azaspiro[4.5]decane-2-acetic acid, 4-dodecyl-3-oxo-
CID 15955381
1-Thia-4-azaspiro[4.4]nonane-2-acetic acid, 4-dodecyl-3-oxo-
CID 15955382
1-Thia-4-azaspiro[4.6]undecane-2-acetic acid, 4-dodecyl-3-oxo-
CID 15955383
2-(4-Dodecyl-3-oxo-1-thia-4-azaspiro[4.8]tridecan-2-yl)acetic acid
CID 164614426
2-(3-Cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid
CID 84819145
2-(3-Hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid
CID 132517769
1-Thia-4-azaspiro[4.7]dodecane-2-acetic acid, 4-dodecyl-3-oxo-
CID 15955384
1-Thia-4,8-diazaspiro[4.5]decane-2-acetic acid, 4-dodecyl-3-oxo-
CID 15955387
2-(4,8-Dimethyl-1-methylidene-3-oxo-1lambda4-thia-4,8-diazaspiro[4.5]decan-2-yl)acetic acid
CID 18738831
2-(4,8-Dimethyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decan-2-yl)acetic acid
CID 18738832
2-(2,2,3-Trimethyl-4-oxo-1,3-thiazolidin-5-yl)acetic acid
CID 59555264
2-(2-Ethyl-3-methyl-4-oxo-1,3-thiazolidin-5-yl)acetic acid
CID 130399906

Frequently Asked Questions

What is the IUPAC name of 2-(4-octyl-3-oxo-1-thia-4-azaspiro[4.5]decan-2-yl)acetic acid?
The IUPAC name of 2-(4-octyl-3-oxo-1-thia-4-azaspiro[4.5]decan-2-yl)acetic acid (CID 15955380) is 2-(4-octyl-3-oxo-1-thia-4-azaspiro[4.5]decan-2-yl)acetic acid.
What is the SMILES notation for 2-(4-octyl-3-oxo-1-thia-4-azaspiro[4.5]decan-2-yl)acetic acid?
The canonical SMILES for 2-(4-octyl-3-oxo-1-thia-4-azaspiro[4.5]decan-2-yl)acetic acid is CCCCCCCCN1C(=O)C(CC(=O)O)SC12CCCCC2.
What is the InChIKey of 2-(4-octyl-3-oxo-1-thia-4-azaspiro[4.5]decan-2-yl)acetic acid?
The InChIKey is YRQNCFJKDPWNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO3S/c1-2-3-4-5-6-10-13-19-17(22)15(14-16(20)21)23-18(19)11-8-7-9-12-18/h15H,2-14H2,1H3,(H,20,21).
What are the key properties of 2-(4-octyl-3-oxo-1-thia-4-azaspiro[4.5]decan-2-yl)acetic acid?
2-(4-octyl-3-oxo-1-thia-4-azaspiro[4.5]decan-2-yl)acetic acid has a molecular weight of 341.52 g/mol, XLogP of 4.43, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-octyl-3-oxo-1-thia-4-azaspiro[4.5]decan-2-yl)acetic acid is sourced from PubChem (CID 15955380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).