1-(2,2-diisocyano-1-propylsulfanylethenyl)pyrrolidine

C11H15N3S — CID 123357262

IUPAC1-(2,2-diisocyano-1-propylsulfanylethenyl)pyrrolidine
SMILES[C-]#[N+]C([N+]#[C-])=C(SCCC)N1CCCC1
InChIInChI=1S/C11H15N3S/c1-4-9-15-11(10(12-2)13-3)14-7-5-6-8-14/h4-9H2,1H3
InChIKeyHJLFOCJPJUUJCA-UHFFFAOYSA-N
MW221.33 g/mol
LogP3.19
Rot. Bonds4

About 1-(2,2-diisocyano-1-propylsulfanylethenyl)pyrrolidine

1-(2,2-diisocyano-1-propylsulfanylethenyl)pyrrolidine (PubChem CID 123357262) has the molecular formula C11H15N3S and a molecular weight of 221.33 g/mol. Its IUPAC name is 1-(2,2-diisocyano-1-propylsulfanylethenyl)pyrrolidine.

Molecular Properties

Compound Name1-(2,2-diisocyano-1-propylsulfanylethenyl)pyrrolidine
PubChem CID123357262
Molecular FormulaC11H15N3S
Molecular Weight221.33 g/mol
Exact Mass221.10
IUPAC Name1-(2,2-diisocyano-1-propylsulfanylethenyl)pyrrolidine
SMILES[C-]#[N+]C([N+]#[C-])=C(SCCC)N1CCCC1
InChIInChI=1S/C11H15N3S/c1-4-9-15-11(10(12-2)13-3)14-7-5-6-8-14/h4-9H2,1H3
InChIKeyHJLFOCJPJUUJCA-UHFFFAOYSA-N
XLogP3.19
TPSA11.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.33
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Ethane;(1-propylpyrrolidin-3-yl) thiocyanate
CID 171514937
3-Propan-2-ylsulfanylpyrrolidine-1-carbonitrile
CID 127004801
3-Ethylsulfanylpyrrolidine-1-carbonitrile
CID 130757518
3-Propylsulfanylpyrrolidine-1-carbonitrile
CID 131007547
3,5-Diethyl-2-methylidene-1,3-thiazolidine
CID 143042511
(1-Propylpyrrolidin-3-yl) thiocyanate
CID 171514938

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-diisocyano-1-propylsulfanylethenyl)pyrrolidine?
The IUPAC name of 1-(2,2-diisocyano-1-propylsulfanylethenyl)pyrrolidine (CID 123357262) is 1-(2,2-diisocyano-1-propylsulfanylethenyl)pyrrolidine.
What is the SMILES notation for 1-(2,2-diisocyano-1-propylsulfanylethenyl)pyrrolidine?
The canonical SMILES for 1-(2,2-diisocyano-1-propylsulfanylethenyl)pyrrolidine is [C-]#[N+]C([N+]#[C-])=C(SCCC)N1CCCC1.
What is the InChIKey of 1-(2,2-diisocyano-1-propylsulfanylethenyl)pyrrolidine?
The InChIKey is HJLFOCJPJUUJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3S/c1-4-9-15-11(10(12-2)13-3)14-7-5-6-8-14/h4-9H2,1H3.
What are the key properties of 1-(2,2-diisocyano-1-propylsulfanylethenyl)pyrrolidine?
1-(2,2-diisocyano-1-propylsulfanylethenyl)pyrrolidine has a molecular weight of 221.33 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-diisocyano-1-propylsulfanylethenyl)pyrrolidine is sourced from PubChem (CID 123357262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).