1-[3-(4-isocyanobutylsulfanyl)propyl]pyrrolidine

C12H22N2S — CID 166056744

IUPAC1-[3-(4-isocyanobutylsulfanyl)propyl]pyrrolidine
SMILES[C-]#[N+]CCCCSCCCN1CCCC1
InChIInChI=1S/C12H22N2S/c1-13-7-2-5-11-15-12-6-10-14-8-3-4-9-14/h2-12H2
InChIKeyMBGREZJGIFOBMG-UHFFFAOYSA-N
MW226.39 g/mol
LogP2.90
Rot. Bonds8

About 1-[3-(4-isocyanobutylsulfanyl)propyl]pyrrolidine

1-[3-(4-isocyanobutylsulfanyl)propyl]pyrrolidine (PubChem CID 166056744) has the molecular formula C12H22N2S and a molecular weight of 226.39 g/mol. Its IUPAC name is 1-[3-(4-isocyanobutylsulfanyl)propyl]pyrrolidine.

Molecular Properties

Compound Name1-[3-(4-isocyanobutylsulfanyl)propyl]pyrrolidine
PubChem CID166056744
Molecular FormulaC12H22N2S
Molecular Weight226.39 g/mol
Exact Mass226.15
IUPAC Name1-[3-(4-isocyanobutylsulfanyl)propyl]pyrrolidine
SMILES[C-]#[N+]CCCCSCCCN1CCCC1
InChIInChI=1S/C12H22N2S/c1-13-7-2-5-11-15-12-6-10-14-8-3-4-9-14/h2-12H2
InChIKeyMBGREZJGIFOBMG-UHFFFAOYSA-N
XLogP2.90
TPSA7.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.39
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(Diethylamino)butyl thiocyanate
CID 44385316
3-Butyl-2-ethyl-1,3-thiazolidine
CID 13356757
3-Butyl-2-propyl-1,3-thiazolidine
CID 13356758
1-Methyl-3-propylsulfanylpyrrolidine
CID 18722954
3-Butylsulfanyl-1-methylpyrrolidine
CID 18723137
3-Ethylsulfanyl-1-methylpyrrolidine
CID 18723147
3-Butyl-2-methyl-1,3-thiazolidine
CID 57624331
1-(Propylsulfanylmethyl)pyrrolidine
CID 67012567
1-(3-Methylsulfanylbutyl)pyrrolidine
CID 67812295
3-Ethylsulfanyl-1-methylpyrrolidine;hydroiodide
CID 67901879
4-Pyrrolidin-1-ylbutyl thiocyanate
CID 89174726
1-(2-Tert-butylsulfanylethyl)pyrrolidine
CID 89338608

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-isocyanobutylsulfanyl)propyl]pyrrolidine?
The IUPAC name of 1-[3-(4-isocyanobutylsulfanyl)propyl]pyrrolidine (CID 166056744) is 1-[3-(4-isocyanobutylsulfanyl)propyl]pyrrolidine.
What is the SMILES notation for 1-[3-(4-isocyanobutylsulfanyl)propyl]pyrrolidine?
The canonical SMILES for 1-[3-(4-isocyanobutylsulfanyl)propyl]pyrrolidine is [C-]#[N+]CCCCSCCCN1CCCC1.
What is the InChIKey of 1-[3-(4-isocyanobutylsulfanyl)propyl]pyrrolidine?
The InChIKey is MBGREZJGIFOBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2S/c1-13-7-2-5-11-15-12-6-10-14-8-3-4-9-14/h2-12H2.
What are the key properties of 1-[3-(4-isocyanobutylsulfanyl)propyl]pyrrolidine?
1-[3-(4-isocyanobutylsulfanyl)propyl]pyrrolidine has a molecular weight of 226.39 g/mol, XLogP of 2.90, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-isocyanobutylsulfanyl)propyl]pyrrolidine is sourced from PubChem (CID 166056744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).