2-cyclooctylimino-5,5-dimethyl-1,3-thiazolidin-4-one

C13H22N2OS — CID 135399951

IUPAC2-cyclooctylimino-5,5-dimethyl-1,3-thiazolidin-4-one
SMILESCC1(C)S/C(=N/C2CCCCCCC2)NC1=O
InChIInChI=1S/C13H22N2OS/c1-13(2)11(16)15-12(17-13)14-10-8-6-4-3-5-7-9-10/h10H,3-9H2,1-2H3,(H,14,15,16)
InChIKeyZJLZAARQHWXLMC-UHFFFAOYSA-N
MW254.40 g/mol
LogP3.10
Rot. Bonds1

About 2-cyclooctylimino-5,5-dimethyl-1,3-thiazolidin-4-one

2-cyclooctylimino-5,5-dimethyl-1,3-thiazolidin-4-one (PubChem CID 135399951) has the molecular formula C13H22N2OS and a molecular weight of 254.40 g/mol. Its IUPAC name is 2-cyclooctylimino-5,5-dimethyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-cyclooctylimino-5,5-dimethyl-1,3-thiazolidin-4-one
PubChem CID135399951
Molecular FormulaC13H22N2OS
Molecular Weight254.40 g/mol
Exact Mass254.15
IUPAC Name2-cyclooctylimino-5,5-dimethyl-1,3-thiazolidin-4-one
SMILESCC1(C)S/C(=N/C2CCCCCCC2)NC1=O
InChIInChI=1S/C13H22N2OS/c1-13(2)11(16)15-12(17-13)14-10-8-6-4-3-5-7-9-10/h10H,3-9H2,1-2H3,(H,14,15,16)
InChIKeyZJLZAARQHWXLMC-UHFFFAOYSA-N
XLogP3.10
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclooctylimino-5,5-dimethyl-1,3-thiazolidin-4-one?
The IUPAC name of 2-cyclooctylimino-5,5-dimethyl-1,3-thiazolidin-4-one (CID 135399951) is 2-cyclooctylimino-5,5-dimethyl-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-cyclooctylimino-5,5-dimethyl-1,3-thiazolidin-4-one?
The canonical SMILES for 2-cyclooctylimino-5,5-dimethyl-1,3-thiazolidin-4-one is CC1(C)S/C(=N/C2CCCCCCC2)NC1=O.
What is the InChIKey of 2-cyclooctylimino-5,5-dimethyl-1,3-thiazolidin-4-one?
The InChIKey is ZJLZAARQHWXLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2OS/c1-13(2)11(16)15-12(17-13)14-10-8-6-4-3-5-7-9-10/h10H,3-9H2,1-2H3,(H,14,15,16).
What are the key properties of 2-cyclooctylimino-5,5-dimethyl-1,3-thiazolidin-4-one?
2-cyclooctylimino-5,5-dimethyl-1,3-thiazolidin-4-one has a molecular weight of 254.40 g/mol, XLogP of 3.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclooctylimino-5,5-dimethyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 135399951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).