pyrrolidin-1-yl methanedithioate

C5H9NS2 — CID 15817806

IUPACpyrrolidin-1-yl methanedithioate
SMILESS=CSN1CCCC1
InChIInChI=1S/C5H9NS2/c7-5-8-6-3-1-2-4-6/h5H,1-4H2
InChIKeyTZFQSSOGIQLMFO-UHFFFAOYSA-N
MW147.27 g/mol
LogP1.69
Rot. Bonds2

About pyrrolidin-1-yl methanedithioate

pyrrolidin-1-yl methanedithioate (PubChem CID 15817806) has the molecular formula C5H9NS2 and a molecular weight of 147.27 g/mol. Its IUPAC name is pyrrolidin-1-yl methanedithioate.

Molecular Properties

Compound Namepyrrolidin-1-yl methanedithioate
PubChem CID15817806
Molecular FormulaC5H9NS2
Molecular Weight147.27 g/mol
Exact Mass147.02
IUPAC Namepyrrolidin-1-yl methanedithioate
SMILESS=CSN1CCCC1
InChIInChI=1S/C5H9NS2/c7-5-8-6-3-1-2-4-6/h5H,1-4H2
InChIKeyTZFQSSOGIQLMFO-UHFFFAOYSA-N
XLogP1.69
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.27
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pyrrolidin-1-yl methanedithioate?
The IUPAC name of pyrrolidin-1-yl methanedithioate (CID 15817806) is pyrrolidin-1-yl methanedithioate.
What is the SMILES notation for pyrrolidin-1-yl methanedithioate?
The canonical SMILES for pyrrolidin-1-yl methanedithioate is S=CSN1CCCC1.
What is the InChIKey of pyrrolidin-1-yl methanedithioate?
The InChIKey is TZFQSSOGIQLMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NS2/c7-5-8-6-3-1-2-4-6/h5H,1-4H2.
What are the key properties of pyrrolidin-1-yl methanedithioate?
pyrrolidin-1-yl methanedithioate has a molecular weight of 147.27 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidin-1-yl methanedithioate is sourced from PubChem (CID 15817806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).