(2,6-dichloro-4-pyridinyl)methyl piperidine-1-carbodithioate

C12H14Cl2N2S2 — CID 2781992

IUPAC(2,6-dichloro-4-pyridinyl)methyl piperidine-1-carbodithioate
SMILESS=C(SCc1cc(Cl)nc(Cl)c1)N1CCCCC1
InChIInChI=1S/C12H14Cl2N2S2/c13-10-6-9(7-11(14)15-10)8-18-12(17)16-4-2-1-3-5-16/h6-7H,1-5,8H2
InChIKeyOOLMOMAMQDGFLP-UHFFFAOYSA-N
MW321.30 g/mol
LogP4.39
Rot. Bonds2

About (2,6-dichloro-4-pyridinyl)methyl piperidine-1-carbodithioate

(2,6-dichloro-4-pyridinyl)methyl piperidine-1-carbodithioate (PubChem CID 2781992) has the molecular formula C12H14Cl2N2S2 and a molecular weight of 321.30 g/mol. Its IUPAC name is (2,6-dichloro-4-pyridinyl)methyl piperidine-1-carbodithioate.

Molecular Properties

Compound Name(2,6-dichloro-4-pyridinyl)methyl piperidine-1-carbodithioate
PubChem CID2781992
Molecular FormulaC12H14Cl2N2S2
Molecular Weight321.30 g/mol
Exact Mass320.00
IUPAC Name(2,6-dichloro-4-pyridinyl)methyl piperidine-1-carbodithioate
SMILESS=C(SCc1cc(Cl)nc(Cl)c1)N1CCCCC1
InChIInChI=1S/C12H14Cl2N2S2/c13-10-6-9(7-11(14)15-10)8-18-12(17)16-4-2-1-3-5-16/h6-7H,1-5,8H2
InChIKeyOOLMOMAMQDGFLP-UHFFFAOYSA-N
XLogP4.39
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,6-dichloro-4-pyridinyl)methyl piperidine-1-carbodithioate?
The IUPAC name of (2,6-dichloro-4-pyridinyl)methyl piperidine-1-carbodithioate (CID 2781992) is (2,6-dichloro-4-pyridinyl)methyl piperidine-1-carbodithioate.
What is the SMILES notation for (2,6-dichloro-4-pyridinyl)methyl piperidine-1-carbodithioate?
The canonical SMILES for (2,6-dichloro-4-pyridinyl)methyl piperidine-1-carbodithioate is S=C(SCc1cc(Cl)nc(Cl)c1)N1CCCCC1.
What is the InChIKey of (2,6-dichloro-4-pyridinyl)methyl piperidine-1-carbodithioate?
The InChIKey is OOLMOMAMQDGFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2S2/c13-10-6-9(7-11(14)15-10)8-18-12(17)16-4-2-1-3-5-16/h6-7H,1-5,8H2.
What are the key properties of (2,6-dichloro-4-pyridinyl)methyl piperidine-1-carbodithioate?
(2,6-dichloro-4-pyridinyl)methyl piperidine-1-carbodithioate has a molecular weight of 321.30 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dichloro-4-pyridinyl)methyl piperidine-1-carbodithioate is sourced from PubChem (CID 2781992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).