(3-oxo-1,3-diphenylpropyl) pyrrolidine-1-carbodithioate

C20H21NOS2 — CID 11717366

IUPAC(3-oxo-1,3-diphenylpropyl) pyrrolidine-1-carbodithioate
SMILESO=C(CC(SC(=S)N1CCCC1)c1ccccc1)c1ccccc1
InChIInChI=1S/C20H21NOS2/c22-18(16-9-3-1-4-10-16)15-19(17-11-5-2-6-12-17)24-20(23)21-13-7-8-14-21/h1-6,9-12,19H,7-8,13-15H2
InChIKeyBVDHRWFXTFFLGS-UHFFFAOYSA-N
MW355.53 g/mol
LogP5.11
Rot. Bonds5

About (3-oxo-1,3-diphenylpropyl) pyrrolidine-1-carbodithioate

(3-oxo-1,3-diphenylpropyl) pyrrolidine-1-carbodithioate (PubChem CID 11717366) has the molecular formula C20H21NOS2 and a molecular weight of 355.53 g/mol. Its IUPAC name is (3-oxo-1,3-diphenylpropyl) pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name(3-oxo-1,3-diphenylpropyl) pyrrolidine-1-carbodithioate
PubChem CID11717366
Molecular FormulaC20H21NOS2
Molecular Weight355.53 g/mol
Exact Mass355.11
IUPAC Name(3-oxo-1,3-diphenylpropyl) pyrrolidine-1-carbodithioate
SMILESO=C(CC(SC(=S)N1CCCC1)c1ccccc1)c1ccccc1
InChIInChI=1S/C20H21NOS2/c22-18(16-9-3-1-4-10-16)15-19(17-11-5-2-6-12-17)24-20(23)21-13-7-8-14-21/h1-6,9-12,19H,7-8,13-15H2
InChIKeyBVDHRWFXTFFLGS-UHFFFAOYSA-N
XLogP5.11
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.53
LogP ≤ 55.11
H-Bond Donors ≤ 50
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 (3-oxo-1,3-diphenylpropyl) pyrrolidine-1-carbodithioate?
The IUPAC name of (3-oxo-1,3-diphenylpropyl) pyrrolidine-1-carbodithioate (CID 11717366) is (3-oxo-1,3-diphenylpropyl) pyrrolidine-1-carbodithioate.
What is the SMILES notation for (3-oxo-1,3-diphenylpropyl) pyrrolidine-1-carbodithioate?
The canonical SMILES for (3-oxo-1,3-diphenylpropyl) pyrrolidine-1-carbodithioate is O=C(CC(SC(=S)N1CCCC1)c1ccccc1)c1ccccc1.
What is the InChIKey of (3-oxo-1,3-diphenylpropyl) pyrrolidine-1-carbodithioate?
The InChIKey is BVDHRWFXTFFLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NOS2/c22-18(16-9-3-1-4-10-16)15-19(17-11-5-2-6-12-17)24-20(23)21-13-7-8-14-21/h1-6,9-12,19H,7-8,13-15H2.
What are the key properties of (3-oxo-1,3-diphenylpropyl) pyrrolidine-1-carbodithioate?
(3-oxo-1,3-diphenylpropyl) pyrrolidine-1-carbodithioate has a molecular weight of 355.53 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-1,3-diphenylpropyl) pyrrolidine-1-carbodithioate is sourced from PubChem (CID 11717366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).