benzyl piperidine-1-carbodithioate

C13H17NS2 — CID 15668009

IUPACbenzyl piperidine-1-carbodithioate
SMILESS=C(SCc1ccccc1)N1CCCCC1
InChIInChI=1S/C13H17NS2/c15-13(14-9-5-2-6-10-14)16-11-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2
InChIKeyQSWDNWRSPHYBTD-UHFFFAOYSA-N
MW251.42 g/mol
LogP3.69
Rot. Bonds2

About benzyl piperidine-1-carbodithioate

benzyl piperidine-1-carbodithioate (PubChem CID 15668009) has the molecular formula C13H17NS2 and a molecular weight of 251.42 g/mol. Its IUPAC name is benzyl piperidine-1-carbodithioate.

Molecular Properties

Compound Namebenzyl piperidine-1-carbodithioate
PubChem CID15668009
Molecular FormulaC13H17NS2
Molecular Weight251.42 g/mol
Exact Mass251.08
IUPAC Namebenzyl piperidine-1-carbodithioate
SMILESS=C(SCc1ccccc1)N1CCCCC1
InChIInChI=1S/C13H17NS2/c15-13(14-9-5-2-6-10-14)16-11-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2
InChIKeyQSWDNWRSPHYBTD-UHFFFAOYSA-N
XLogP3.69
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.42
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl piperidine-1-carbodithioate?
The IUPAC name of benzyl piperidine-1-carbodithioate (CID 15668009) is benzyl piperidine-1-carbodithioate.
What is the SMILES notation for benzyl piperidine-1-carbodithioate?
The canonical SMILES for benzyl piperidine-1-carbodithioate is S=C(SCc1ccccc1)N1CCCCC1.
What is the InChIKey of benzyl piperidine-1-carbodithioate?
The InChIKey is QSWDNWRSPHYBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NS2/c15-13(14-9-5-2-6-10-14)16-11-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2.
What are the key properties of benzyl piperidine-1-carbodithioate?
benzyl piperidine-1-carbodithioate has a molecular weight of 251.42 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl piperidine-1-carbodithioate is sourced from PubChem (CID 15668009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).