methylsulfanyl piperazine-1-carbodithioate

C6H12N2S3 — CID 134917183

IUPACmethylsulfanyl piperazine-1-carbodithioate
SMILESCSSC(=S)N1CCNCC1
InChIInChI=1S/C6H12N2S3/c1-10-11-6(9)8-4-2-7-3-5-8/h7H,2-5H2,1H3
InChIKeyBJXZSGMZQXDOCT-UHFFFAOYSA-N
MW208.38 g/mol
LogP1.19
Rot. Bonds1

About methylsulfanyl piperazine-1-carbodithioate

methylsulfanyl piperazine-1-carbodithioate (PubChem CID 134917183) has the molecular formula C6H12N2S3 and a molecular weight of 208.38 g/mol. Its IUPAC name is methylsulfanyl piperazine-1-carbodithioate.

Molecular Properties

Compound Namemethylsulfanyl piperazine-1-carbodithioate
PubChem CID134917183
Molecular FormulaC6H12N2S3
Molecular Weight208.38 g/mol
Exact Mass208.02
IUPAC Namemethylsulfanyl piperazine-1-carbodithioate
SMILESCSSC(=S)N1CCNCC1
InChIInChI=1S/C6H12N2S3/c1-10-11-6(9)8-4-2-7-3-5-8/h7H,2-5H2,1H3
InChIKeyBJXZSGMZQXDOCT-UHFFFAOYSA-N
XLogP1.19
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.38
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 methylsulfanyl piperazine-1-carbodithioate?
The IUPAC name of methylsulfanyl piperazine-1-carbodithioate (CID 134917183) is methylsulfanyl piperazine-1-carbodithioate.
What is the SMILES notation for methylsulfanyl piperazine-1-carbodithioate?
The canonical SMILES for methylsulfanyl piperazine-1-carbodithioate is CSSC(=S)N1CCNCC1.
What is the InChIKey of methylsulfanyl piperazine-1-carbodithioate?
The InChIKey is BJXZSGMZQXDOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2S3/c1-10-11-6(9)8-4-2-7-3-5-8/h7H,2-5H2,1H3.
What are the key properties of methylsulfanyl piperazine-1-carbodithioate?
methylsulfanyl piperazine-1-carbodithioate has a molecular weight of 208.38 g/mol, XLogP of 1.19, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfanyl piperazine-1-carbodithioate is sourced from PubChem (CID 134917183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).