phenacyl pyrrolidine-1-carbodithioate

C13H15NOS2 — CID 763378

IUPACphenacyl pyrrolidine-1-carbodithioate
SMILESO=C(CSC(=S)N1CCCC1)c1ccccc1
InChIInChI=1S/C13H15NOS2/c15-12(11-6-2-1-3-7-11)10-17-13(16)14-8-4-5-9-14/h1-3,6-7H,4-5,8-10H2
InChIKeyHAJRIONYMDQAKD-UHFFFAOYSA-N
MW265.40 g/mol
LogP2.98
Rot. Bonds3

About phenacyl pyrrolidine-1-carbodithioate

phenacyl pyrrolidine-1-carbodithioate (PubChem CID 763378) has the molecular formula C13H15NOS2 and a molecular weight of 265.40 g/mol. Its IUPAC name is phenacyl pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Namephenacyl pyrrolidine-1-carbodithioate
PubChem CID763378
Molecular FormulaC13H15NOS2
Molecular Weight265.40 g/mol
Exact Mass265.06
IUPAC Namephenacyl pyrrolidine-1-carbodithioate
SMILESO=C(CSC(=S)N1CCCC1)c1ccccc1
InChIInChI=1S/C13H15NOS2/c15-12(11-6-2-1-3-7-11)10-17-13(16)14-8-4-5-9-14/h1-3,6-7H,4-5,8-10H2
InChIKeyHAJRIONYMDQAKD-UHFFFAOYSA-N
XLogP2.98
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 52.98
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 phenacyl pyrrolidine-1-carbodithioate?
The IUPAC name of phenacyl pyrrolidine-1-carbodithioate (CID 763378) is phenacyl pyrrolidine-1-carbodithioate.
What is the SMILES notation for phenacyl pyrrolidine-1-carbodithioate?
The canonical SMILES for phenacyl pyrrolidine-1-carbodithioate is O=C(CSC(=S)N1CCCC1)c1ccccc1.
What is the InChIKey of phenacyl pyrrolidine-1-carbodithioate?
The InChIKey is HAJRIONYMDQAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NOS2/c15-12(11-6-2-1-3-7-11)10-17-13(16)14-8-4-5-9-14/h1-3,6-7H,4-5,8-10H2.
What are the key properties of phenacyl pyrrolidine-1-carbodithioate?
phenacyl pyrrolidine-1-carbodithioate has a molecular weight of 265.40 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl pyrrolidine-1-carbodithioate is sourced from PubChem (CID 763378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).