pyrrolidine-1-carbodithioate

C5H8NS2- — CID 4311638

IUPACpyrrolidine-1-carbodithioate
SMILESS=C([S-])N1CCCC1
InChIInChI=1S/C5H9NS2/c7-5(8)6-3-1-2-4-6/h1-4H2,(H,7,8)/p-1
InChIKeyVSWDORGPIHIGNW-UHFFFAOYSA-M
MW146.26 g/mol
LogP0.91
Rot. Bonds

About pyrrolidine-1-carbodithioate

pyrrolidine-1-carbodithioate (PubChem CID 4311638) has the molecular formula C5H8NS2- and a molecular weight of 146.26 g/mol. Its IUPAC name is pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Namepyrrolidine-1-carbodithioate
PubChem CID4311638
Molecular FormulaC5H8NS2-
Molecular Weight146.26 g/mol
Exact Mass146.01
IUPAC Namepyrrolidine-1-carbodithioate
SMILESS=C([S-])N1CCCC1
InChIInChI=1S/C5H9NS2/c7-5(8)6-3-1-2-4-6/h1-4H2,(H,7,8)/p-1
InChIKeyVSWDORGPIHIGNW-UHFFFAOYSA-M
XLogP0.91
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.26
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pyrrolidine-1-carbodithioate?
The IUPAC name of pyrrolidine-1-carbodithioate (CID 4311638) is pyrrolidine-1-carbodithioate.
What is the SMILES notation for pyrrolidine-1-carbodithioate?
The canonical SMILES for pyrrolidine-1-carbodithioate is S=C([S-])N1CCCC1.
What is the InChIKey of pyrrolidine-1-carbodithioate?
The InChIKey is VSWDORGPIHIGNW-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H9NS2/c7-5(8)6-3-1-2-4-6/h1-4H2,(H,7,8)/p-1.
What are the key properties of pyrrolidine-1-carbodithioate?
pyrrolidine-1-carbodithioate has a molecular weight of 146.26 g/mol, XLogP of 0.91, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidine-1-carbodithioate is sourced from PubChem (CID 4311638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).