tert-butyl 3,6-dihydro-2H-pyridine-1-carbodithioate

C10H17NS2 — CID 59525195

IUPACtert-butyl 3,6-dihydro-2H-pyridine-1-carbodithioate
SMILESCC(C)(C)SC(=S)N1CC=CCC1
InChIInChI=1S/C10H17NS2/c1-10(2,3)13-9(12)11-7-5-4-6-8-11/h4-5H,6-8H2,1-3H3
InChIKeyZQHYHDBGCZFIDK-UHFFFAOYSA-N
MW215.39 g/mol
LogP3.06
Rot. Bonds

About tert-butyl 3,6-dihydro-2H-pyridine-1-carbodithioate

tert-butyl 3,6-dihydro-2H-pyridine-1-carbodithioate (PubChem CID 59525195) has the molecular formula C10H17NS2 and a molecular weight of 215.39 g/mol. Its IUPAC name is tert-butyl 3,6-dihydro-2H-pyridine-1-carbodithioate.

Molecular Properties

Compound Nametert-butyl 3,6-dihydro-2H-pyridine-1-carbodithioate
PubChem CID59525195
Molecular FormulaC10H17NS2
Molecular Weight215.39 g/mol
Exact Mass215.08
IUPAC Nametert-butyl 3,6-dihydro-2H-pyridine-1-carbodithioate
SMILESCC(C)(C)SC(=S)N1CC=CCC1
InChIInChI=1S/C10H17NS2/c1-10(2,3)13-9(12)11-7-5-4-6-8-11/h4-5H,6-8H2,1-3H3
InChIKeyZQHYHDBGCZFIDK-UHFFFAOYSA-N
XLogP3.06
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.39
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,6-dihydro-2H-pyridine-1-carbodithioate?
The IUPAC name of tert-butyl 3,6-dihydro-2H-pyridine-1-carbodithioate (CID 59525195) is tert-butyl 3,6-dihydro-2H-pyridine-1-carbodithioate.
What is the SMILES notation for tert-butyl 3,6-dihydro-2H-pyridine-1-carbodithioate?
The canonical SMILES for tert-butyl 3,6-dihydro-2H-pyridine-1-carbodithioate is CC(C)(C)SC(=S)N1CC=CCC1.
What is the InChIKey of tert-butyl 3,6-dihydro-2H-pyridine-1-carbodithioate?
The InChIKey is ZQHYHDBGCZFIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NS2/c1-10(2,3)13-9(12)11-7-5-4-6-8-11/h4-5H,6-8H2,1-3H3.
What are the key properties of tert-butyl 3,6-dihydro-2H-pyridine-1-carbodithioate?
tert-butyl 3,6-dihydro-2H-pyridine-1-carbodithioate has a molecular weight of 215.39 g/mol, XLogP of 3.06, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,6-dihydro-2H-pyridine-1-carbodithioate is sourced from PubChem (CID 59525195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).