pyrrolidine-1,2-dicarbodithioic acid

C6H9NS4 — CID 91555614

IUPACpyrrolidine-1,2-dicarbodithioic acid
SMILESS=C(S)C1CCCN1C(=S)S
InChIInChI=1S/C6H9NS4/c8-5(9)4-2-1-3-7(4)6(10)11/h4H,1-3H2,(H,8,9)(H,10,11)
InChIKeyPVPJTCORMWNPBZ-UHFFFAOYSA-N
MW223.41 g/mol
LogP1.92
Rot. Bonds1

About pyrrolidine-1,2-dicarbodithioic acid

pyrrolidine-1,2-dicarbodithioic acid (PubChem CID 91555614) has the molecular formula C6H9NS4 and a molecular weight of 223.41 g/mol. Its IUPAC name is pyrrolidine-1,2-dicarbodithioic acid.

Molecular Properties

Compound Namepyrrolidine-1,2-dicarbodithioic acid
PubChem CID91555614
Molecular FormulaC6H9NS4
Molecular Weight223.41 g/mol
Exact Mass222.96
IUPAC Namepyrrolidine-1,2-dicarbodithioic acid
SMILESS=C(S)C1CCCN1C(=S)S
InChIInChI=1S/C6H9NS4/c8-5(9)4-2-1-3-7(4)6(10)11/h4H,1-3H2,(H,8,9)(H,10,11)
InChIKeyPVPJTCORMWNPBZ-UHFFFAOYSA-N
XLogP1.92
TPSA3.24 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.41
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pyrrolidine-1,2-dicarbodithioic acid?
The IUPAC name of pyrrolidine-1,2-dicarbodithioic acid (CID 91555614) is pyrrolidine-1,2-dicarbodithioic acid.
What is the SMILES notation for pyrrolidine-1,2-dicarbodithioic acid?
The canonical SMILES for pyrrolidine-1,2-dicarbodithioic acid is S=C(S)C1CCCN1C(=S)S.
What is the InChIKey of pyrrolidine-1,2-dicarbodithioic acid?
The InChIKey is PVPJTCORMWNPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NS4/c8-5(9)4-2-1-3-7(4)6(10)11/h4H,1-3H2,(H,8,9)(H,10,11).
What are the key properties of pyrrolidine-1,2-dicarbodithioic acid?
pyrrolidine-1,2-dicarbodithioic acid has a molecular weight of 223.41 g/mol, XLogP of 1.92, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidine-1,2-dicarbodithioic acid is sourced from PubChem (CID 91555614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).