2-methyl-2-octyl-1,3-thiazolidine-4-carbonitrile

C13H24N2S — CID 21316404

IUPAC2-methyl-2-octyl-1,3-thiazolidine-4-carbonitrile
SMILESCCCCCCCCC1(C)NC(C#N)CS1
InChIInChI=1S/C13H24N2S/c1-3-4-5-6-7-8-9-13(2)15-12(10-14)11-16-13/h12,15H,3-9,11H2,1-2H3
InChIKeyACHFJQVOAOQTEI-UHFFFAOYSA-N
MW240.42 g/mol
LogP3.68
Rot. Bonds7

About 2-methyl-2-octyl-1,3-thiazolidine-4-carbonitrile

2-methyl-2-octyl-1,3-thiazolidine-4-carbonitrile (PubChem CID 21316404) has the molecular formula C13H24N2S and a molecular weight of 240.42 g/mol. Its IUPAC name is 2-methyl-2-octyl-1,3-thiazolidine-4-carbonitrile.

Molecular Properties

Compound Name2-methyl-2-octyl-1,3-thiazolidine-4-carbonitrile
PubChem CID21316404
Molecular FormulaC13H24N2S
Molecular Weight240.42 g/mol
Exact Mass240.17
IUPAC Name2-methyl-2-octyl-1,3-thiazolidine-4-carbonitrile
SMILESCCCCCCCCC1(C)NC(C#N)CS1
InChIInChI=1S/C13H24N2S/c1-3-4-5-6-7-8-9-13(2)15-12(10-14)11-16-13/h12,15H,3-9,11H2,1-2H3
InChIKeyACHFJQVOAOQTEI-UHFFFAOYSA-N
XLogP3.68
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.42
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-methyl-2-octyl-1,3-thiazolidine-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-butyl-2-methyl-1,3-thiazolidine-4-carbonitrile
CID 21316398
3-butyl-3-methyloxirane-2-carbonitrile
CID 130786664
azane;2,3-dimethyl-2-octadecyloxirane;hydrochloride
CID 175468906
(1-pentylcyclopropyl) cyanate
CID 57162275
4-methyl-4-pentylazetidin-2-amine
CID 167502618
azanium;2,2,3-trimethyl-3-octadecyloxirane;chloride
CID 160540589
4-methyl-1-nonylcyclohexane-1-carbonitrile
CID 65378716
2-ethyl-1-methyl-3-octylbicyclo[1.1.0]butane
CID 123156811
heptane;hydrate
CID 57468513
1-dodecylcycloheptane-1-carbonitrile
CID 65392089
cis-(1R,2S)-2-methyl-2-nonylcyclopropan-1-ol
CID 102123339
1-hexyladamantane
CID 585171

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-octyl-1,3-thiazolidine-4-carbonitrile?
The IUPAC name of 2-methyl-2-octyl-1,3-thiazolidine-4-carbonitrile (CID 21316404) is 2-methyl-2-octyl-1,3-thiazolidine-4-carbonitrile.
What is the SMILES notation for 2-methyl-2-octyl-1,3-thiazolidine-4-carbonitrile?
The canonical SMILES for 2-methyl-2-octyl-1,3-thiazolidine-4-carbonitrile is CCCCCCCCC1(C)NC(C#N)CS1.
What is the InChIKey of 2-methyl-2-octyl-1,3-thiazolidine-4-carbonitrile?
The InChIKey is ACHFJQVOAOQTEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2S/c1-3-4-5-6-7-8-9-13(2)15-12(10-14)11-16-13/h12,15H,3-9,11H2,1-2H3.
What are the key properties of 2-methyl-2-octyl-1,3-thiazolidine-4-carbonitrile?
2-methyl-2-octyl-1,3-thiazolidine-4-carbonitrile has a molecular weight of 240.42 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-octyl-1,3-thiazolidine-4-carbonitrile is sourced from PubChem (CID 21316404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).