tert-butylsulfanyl piperidine-1-carbodithioate

C10H19NS3 — CID 581801

IUPACtert-butylsulfanyl piperidine-1-carbodithioate
SMILESCC(C)(C)SSC(=S)N1CCCCC1
InChIInChI=1S/C10H19NS3/c1-10(2,3)14-13-9(12)11-7-5-4-6-8-11/h4-8H2,1-3H3
InChIKeyNHRBKBFBAWGBTH-UHFFFAOYSA-N
MW249.47 g/mol
LogP3.94
Rot. Bonds1

About tert-butylsulfanyl piperidine-1-carbodithioate

tert-butylsulfanyl piperidine-1-carbodithioate (PubChem CID 581801) has the molecular formula C10H19NS3 and a molecular weight of 249.47 g/mol. Its IUPAC name is tert-butylsulfanyl piperidine-1-carbodithioate.

Molecular Properties

Compound Nametert-butylsulfanyl piperidine-1-carbodithioate
PubChem CID581801
Molecular FormulaC10H19NS3
Molecular Weight249.47 g/mol
Exact Mass249.07
IUPAC Nametert-butylsulfanyl piperidine-1-carbodithioate
SMILESCC(C)(C)SSC(=S)N1CCCCC1
InChIInChI=1S/C10H19NS3/c1-10(2,3)14-13-9(12)11-7-5-4-6-8-11/h4-8H2,1-3H3
InChIKeyNHRBKBFBAWGBTH-UHFFFAOYSA-N
XLogP3.94
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
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': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl pyrrolidine-1-carbodithioate
CID 14287987
carbamothioylsulfanyl pyrrolidine-1-carbodithioate
CID 10376943
[(E)-4-(azepane-1-carbothioyldisulfanyl)but-2-enyl]sulfanyl azepane-1-carbodithioate
CID 87611237
tert-butyl 2-(azepane-1-carbothioylsulfanyl)acetate
CID 71677639
CID 140773790
CID 140773790
[3,5-bis(piperidine-1-carbothioyldisulfanyl)phenyl]sulfanyl piperidine-1-carbodithioate
CID 54513679
10-(pyrrolidine-1-carbothioyldisulfanyl)decylsulfanyl pyrrolidine-1-carbodithioate
CID 54460594
2-hydroxyethylsulfanyl pyrrolidine-1-carbodithioate
CID 122384090
tert-butylsulfanyl N-phenylpiperidine-1-carboximidothioate
CID 604330
cyanomethyl piperidine-1-carbodithioate
CID 14788666
3,3-diphenylbutyl piperidine-1-carbodithioate
CID 91216742
ethyl 3-(piperidine-1-carbothioylsulfanyl)propanoate
CID 15906003

Frequently Asked Questions

What is the IUPAC name of tert-butylsulfanyl piperidine-1-carbodithioate?
The IUPAC name of tert-butylsulfanyl piperidine-1-carbodithioate (CID 581801) is tert-butylsulfanyl piperidine-1-carbodithioate.
What is the SMILES notation for tert-butylsulfanyl piperidine-1-carbodithioate?
The canonical SMILES for tert-butylsulfanyl piperidine-1-carbodithioate is CC(C)(C)SSC(=S)N1CCCCC1.
What is the InChIKey of tert-butylsulfanyl piperidine-1-carbodithioate?
The InChIKey is NHRBKBFBAWGBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NS3/c1-10(2,3)14-13-9(12)11-7-5-4-6-8-11/h4-8H2,1-3H3.
What are the key properties of tert-butylsulfanyl piperidine-1-carbodithioate?
tert-butylsulfanyl piperidine-1-carbodithioate has a molecular weight of 249.47 g/mol, XLogP of 3.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylsulfanyl piperidine-1-carbodithioate is sourced from PubChem (CID 581801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).