(2-oxoazepan-3-yl) pyrrolidine-1-carbodithioate

C11H18N2OS2 — CID 43038025

IUPAC(2-oxoazepan-3-yl) pyrrolidine-1-carbodithioate
SMILESO=C1NCCCCC1SC(=S)N1CCCC1
InChIInChI=1S/C11H18N2OS2/c14-10-9(5-1-2-6-12-10)16-11(15)13-7-3-4-8-13/h9H,1-8H2,(H,12,14)
InChIKeyGGIVEJUVNKVZJJ-UHFFFAOYSA-N
MW258.41 g/mol
LogP1.77
Rot. Bonds1

About (2-oxoazepan-3-yl) pyrrolidine-1-carbodithioate

(2-oxoazepan-3-yl) pyrrolidine-1-carbodithioate (PubChem CID 43038025) has the molecular formula C11H18N2OS2 and a molecular weight of 258.41 g/mol. Its IUPAC name is (2-oxoazepan-3-yl) pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name(2-oxoazepan-3-yl) pyrrolidine-1-carbodithioate
PubChem CID43038025
Molecular FormulaC11H18N2OS2
Molecular Weight258.41 g/mol
Exact Mass258.09
IUPAC Name(2-oxoazepan-3-yl) pyrrolidine-1-carbodithioate
SMILESO=C1NCCCCC1SC(=S)N1CCCC1
InChIInChI=1S/C11H18N2OS2/c14-10-9(5-1-2-6-12-10)16-11(15)13-7-3-4-8-13/h9H,1-8H2,(H,12,14)
InChIKeyGGIVEJUVNKVZJJ-UHFFFAOYSA-N
XLogP1.77
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-oxoazepan-3-yl) pyrrolidine-1-carbodithioate?
The IUPAC name of (2-oxoazepan-3-yl) pyrrolidine-1-carbodithioate (CID 43038025) is (2-oxoazepan-3-yl) pyrrolidine-1-carbodithioate.
What is the SMILES notation for (2-oxoazepan-3-yl) pyrrolidine-1-carbodithioate?
The canonical SMILES for (2-oxoazepan-3-yl) pyrrolidine-1-carbodithioate is O=C1NCCCCC1SC(=S)N1CCCC1.
What is the InChIKey of (2-oxoazepan-3-yl) pyrrolidine-1-carbodithioate?
The InChIKey is GGIVEJUVNKVZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2OS2/c14-10-9(5-1-2-6-12-10)16-11(15)13-7-3-4-8-13/h9H,1-8H2,(H,12,14).
What are the key properties of (2-oxoazepan-3-yl) pyrrolidine-1-carbodithioate?
(2-oxoazepan-3-yl) pyrrolidine-1-carbodithioate has a molecular weight of 258.41 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxoazepan-3-yl) pyrrolidine-1-carbodithioate is sourced from PubChem (CID 43038025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).