butylsulfanyl piperidine-1-carbodithioate

C10H19NS3 — CID 46197116

IUPACbutylsulfanyl piperidine-1-carbodithioate
SMILESCCCCSSC(=S)N1CCCCC1
InChIInChI=1S/C10H19NS3/c1-2-3-9-13-14-10(12)11-7-5-4-6-8-11/h2-9H2,1H3
InChIKeyMXISYEXUZLBKIE-UHFFFAOYSA-N
MW249.47 g/mol
LogP3.94
Rot. Bonds4

About butylsulfanyl piperidine-1-carbodithioate

butylsulfanyl piperidine-1-carbodithioate (PubChem CID 46197116) has the molecular formula C10H19NS3 and a molecular weight of 249.47 g/mol. Its IUPAC name is butylsulfanyl piperidine-1-carbodithioate.

Molecular Properties

Compound Namebutylsulfanyl piperidine-1-carbodithioate
PubChem CID46197116
Molecular FormulaC10H19NS3
Molecular Weight249.47 g/mol
Exact Mass249.07
IUPAC Namebutylsulfanyl piperidine-1-carbodithioate
SMILESCCCCSSC(=S)N1CCCCC1
InChIInChI=1S/C10H19NS3/c1-2-3-9-13-14-10(12)11-7-5-4-6-8-11/h2-9H2,1H3
InChIKeyMXISYEXUZLBKIE-UHFFFAOYSA-N
XLogP3.94
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.47
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butylsulfanyl piperidine-1-carbodithioate?
The IUPAC name of butylsulfanyl piperidine-1-carbodithioate (CID 46197116) is butylsulfanyl piperidine-1-carbodithioate.
What is the SMILES notation for butylsulfanyl piperidine-1-carbodithioate?
The canonical SMILES for butylsulfanyl piperidine-1-carbodithioate is CCCCSSC(=S)N1CCCCC1.
What is the InChIKey of butylsulfanyl piperidine-1-carbodithioate?
The InChIKey is MXISYEXUZLBKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NS3/c1-2-3-9-13-14-10(12)11-7-5-4-6-8-11/h2-9H2,1H3.
What are the key properties of butylsulfanyl piperidine-1-carbodithioate?
butylsulfanyl piperidine-1-carbodithioate has a molecular weight of 249.47 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butylsulfanyl piperidine-1-carbodithioate is sourced from PubChem (CID 46197116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).