3-(2-butyl-5-sulfanylidenepyrrolidin-1-yl)propanenitrile

C11H18N2S — CID 12525653

IUPAC3-(2-butyl-5-sulfanylidenepyrrolidin-1-yl)propanenitrile
SMILESCCCCC1CCC(=S)N1CCC#N
InChIInChI=1S/C11H18N2S/c1-2-3-5-10-6-7-11(14)13(10)9-4-8-12/h10H,2-7,9H2,1H3
InChIKeyUXHDTDLPDOIFMO-UHFFFAOYSA-N
MW210.35 g/mol
LogP2.88
Rot. Bonds5

About 3-(2-butyl-5-sulfanylidenepyrrolidin-1-yl)propanenitrile

3-(2-butyl-5-sulfanylidenepyrrolidin-1-yl)propanenitrile (PubChem CID 12525653) has the molecular formula C11H18N2S and a molecular weight of 210.35 g/mol. Its IUPAC name is 3-(2-butyl-5-sulfanylidenepyrrolidin-1-yl)propanenitrile.

Molecular Properties

Compound Name3-(2-butyl-5-sulfanylidenepyrrolidin-1-yl)propanenitrile
PubChem CID12525653
Molecular FormulaC11H18N2S
Molecular Weight210.35 g/mol
Exact Mass210.12
IUPAC Name3-(2-butyl-5-sulfanylidenepyrrolidin-1-yl)propanenitrile
SMILESCCCCC1CCC(=S)N1CCC#N
InChIInChI=1S/C11H18N2S/c1-2-3-5-10-6-7-11(14)13(10)9-4-8-12/h10H,2-7,9H2,1H3
InChIKeyUXHDTDLPDOIFMO-UHFFFAOYSA-N
XLogP2.88
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.35
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-5-pentylpyrrolidine-2-thione
CID 14765438
4-[5-(4-butylcyclohexyl)tetrazol-1-yl]butanenitrile
CID 84759942
1,3,4-tributylimidazolidin-2-one
CID 175192911
5-(2-propylpiperidin-1-yl)pentanenitrile
CID 83056574
2-butyl-5-oxopyrrolidine-1-carboxamide
CID 69166364
3-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)propanenitrile
CID 171977517
4-butyl-1-hex-2-ynylazetidin-2-one
CID 58751484
octadecanenitrile
CID 12532
undecanenitrile
CID 16722
1-benzyl-5-heptylpyrrolidin-2-one
CID 71330928
1,5-dibutylpiperidin-2-one
CID 139951277
2-butyl-1-dodecylpyrrolidine;formonitrile
CID 175874902

Frequently Asked Questions

What is the IUPAC name of 3-(2-butyl-5-sulfanylidenepyrrolidin-1-yl)propanenitrile?
The IUPAC name of 3-(2-butyl-5-sulfanylidenepyrrolidin-1-yl)propanenitrile (CID 12525653) is 3-(2-butyl-5-sulfanylidenepyrrolidin-1-yl)propanenitrile.
What is the SMILES notation for 3-(2-butyl-5-sulfanylidenepyrrolidin-1-yl)propanenitrile?
The canonical SMILES for 3-(2-butyl-5-sulfanylidenepyrrolidin-1-yl)propanenitrile is CCCCC1CCC(=S)N1CCC#N.
What is the InChIKey of 3-(2-butyl-5-sulfanylidenepyrrolidin-1-yl)propanenitrile?
The InChIKey is UXHDTDLPDOIFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2S/c1-2-3-5-10-6-7-11(14)13(10)9-4-8-12/h10H,2-7,9H2,1H3.
What are the key properties of 3-(2-butyl-5-sulfanylidenepyrrolidin-1-yl)propanenitrile?
3-(2-butyl-5-sulfanylidenepyrrolidin-1-yl)propanenitrile has a molecular weight of 210.35 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-butyl-5-sulfanylidenepyrrolidin-1-yl)propanenitrile is sourced from PubChem (CID 12525653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).