2-(3-cyanophenoxy)ethyl pyrrolidine-1-carbodithioate

C14H16N2OS2 — CID 60515980

IUPAC2-(3-cyanophenoxy)ethyl pyrrolidine-1-carbodithioate
SMILESN#Cc1cccc(OCCSC(=S)N2CCCC2)c1
InChIInChI=1S/C14H16N2OS2/c15-11-12-4-3-5-13(10-12)17-8-9-19-14(18)16-6-1-2-7-16/h3-5,10H,1-2,6-9H2
InChIKeyNZWYWYQJMBYAIJ-UHFFFAOYSA-N
MW292.43 g/mol
LogP3.05
Rot. Bonds4

About 2-(3-cyanophenoxy)ethyl pyrrolidine-1-carbodithioate

2-(3-cyanophenoxy)ethyl pyrrolidine-1-carbodithioate (PubChem CID 60515980) has the molecular formula C14H16N2OS2 and a molecular weight of 292.43 g/mol. Its IUPAC name is 2-(3-cyanophenoxy)ethyl pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name2-(3-cyanophenoxy)ethyl pyrrolidine-1-carbodithioate
PubChem CID60515980
Molecular FormulaC14H16N2OS2
Molecular Weight292.43 g/mol
Exact Mass292.07
IUPAC Name2-(3-cyanophenoxy)ethyl pyrrolidine-1-carbodithioate
SMILESN#Cc1cccc(OCCSC(=S)N2CCCC2)c1
InChIInChI=1S/C14H16N2OS2/c15-11-12-4-3-5-13(10-12)17-8-9-19-14(18)16-6-1-2-7-16/h3-5,10H,1-2,6-9H2
InChIKeyNZWYWYQJMBYAIJ-UHFFFAOYSA-N
XLogP3.05
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyanophenoxy)ethyl pyrrolidine-1-carbodithioate?
The IUPAC name of 2-(3-cyanophenoxy)ethyl pyrrolidine-1-carbodithioate (CID 60515980) is 2-(3-cyanophenoxy)ethyl pyrrolidine-1-carbodithioate.
What is the SMILES notation for 2-(3-cyanophenoxy)ethyl pyrrolidine-1-carbodithioate?
The canonical SMILES for 2-(3-cyanophenoxy)ethyl pyrrolidine-1-carbodithioate is N#Cc1cccc(OCCSC(=S)N2CCCC2)c1.
What is the InChIKey of 2-(3-cyanophenoxy)ethyl pyrrolidine-1-carbodithioate?
The InChIKey is NZWYWYQJMBYAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2OS2/c15-11-12-4-3-5-13(10-12)17-8-9-19-14(18)16-6-1-2-7-16/h3-5,10H,1-2,6-9H2.
What are the key properties of 2-(3-cyanophenoxy)ethyl pyrrolidine-1-carbodithioate?
2-(3-cyanophenoxy)ethyl pyrrolidine-1-carbodithioate has a molecular weight of 292.43 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyanophenoxy)ethyl pyrrolidine-1-carbodithioate is sourced from PubChem (CID 60515980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).