3-propan-2-ylsulfanylpyrrolidine-1-carbonitrile

C8H14N2S — CID 127004801

IUPAC3-propan-2-ylsulfanylpyrrolidine-1-carbonitrile
SMILESCC(C)SC1CCN(C#N)C1
InChIInChI=1S/C8H14N2S/c1-7(2)11-8-3-4-10(5-8)6-9/h7-8H,3-5H2,1-2H3
InChIKeyURULZTDDZTVSTF-UHFFFAOYSA-N
MW170.28 g/mol
LogP1.68
Rot. Bonds2

About 3-propan-2-ylsulfanylpyrrolidine-1-carbonitrile

3-propan-2-ylsulfanylpyrrolidine-1-carbonitrile (PubChem CID 127004801) has the molecular formula C8H14N2S and a molecular weight of 170.28 g/mol. Its IUPAC name is 3-propan-2-ylsulfanylpyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name3-propan-2-ylsulfanylpyrrolidine-1-carbonitrile
PubChem CID127004801
Molecular FormulaC8H14N2S
Molecular Weight170.28 g/mol
Exact Mass170.09
IUPAC Name3-propan-2-ylsulfanylpyrrolidine-1-carbonitrile
SMILESCC(C)SC1CCN(C#N)C1
InChIInChI=1S/C8H14N2S/c1-7(2)11-8-3-4-10(5-8)6-9/h7-8H,3-5H2,1-2H3
InChIKeyURULZTDDZTVSTF-UHFFFAOYSA-N
XLogP1.68
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

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-Methylsulfanyl-1-(tritiomethyl)pyrrolidine
CID 59079462
3,4-Dideuterio-3-methylsulfanyl-1-(tritiomethyl)pyrrolidine
CID 59079463
1-(3-Methylsulfanylbutyl)pyrrolidine
CID 67812295
1-Methyl-3-methylsulfanylpyrrolidine
CID 67901456
4-Pyrrolidin-1-ylbutyl thiocyanate
CID 89174726
(3R)-1-methyl-3-methylsulfanylpyrrolidine
CID 89224798
1-(1-Propan-2-ylsulfanylpropyl)pyrrolidine
CID 89408094

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-ylsulfanylpyrrolidine-1-carbonitrile?
The IUPAC name of 3-propan-2-ylsulfanylpyrrolidine-1-carbonitrile (CID 127004801) is 3-propan-2-ylsulfanylpyrrolidine-1-carbonitrile.
What is the SMILES notation for 3-propan-2-ylsulfanylpyrrolidine-1-carbonitrile?
The canonical SMILES for 3-propan-2-ylsulfanylpyrrolidine-1-carbonitrile is CC(C)SC1CCN(C#N)C1.
What is the InChIKey of 3-propan-2-ylsulfanylpyrrolidine-1-carbonitrile?
The InChIKey is URULZTDDZTVSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2S/c1-7(2)11-8-3-4-10(5-8)6-9/h7-8H,3-5H2,1-2H3.
What are the key properties of 3-propan-2-ylsulfanylpyrrolidine-1-carbonitrile?
3-propan-2-ylsulfanylpyrrolidine-1-carbonitrile has a molecular weight of 170.28 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-ylsulfanylpyrrolidine-1-carbonitrile is sourced from PubChem (CID 127004801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).