2-methylsulfanylethylsulfanyl piperazine-1-carbodithioate

C8H16N2S4 — CID 134988353

IUPAC2-methylsulfanylethylsulfanyl piperazine-1-carbodithioate
SMILESCSCCSSC(=S)N1CCNCC1
InChIInChI=1S/C8H16N2S4/c1-12-6-7-13-14-8(11)10-4-2-9-3-5-10/h9H,2-7H2,1H3
InChIKeyVTJWDVPZVIYAOF-UHFFFAOYSA-N
MW268.50 g/mol
LogP1.92
Rot. Bonds4

About 2-methylsulfanylethylsulfanyl piperazine-1-carbodithioate

2-methylsulfanylethylsulfanyl piperazine-1-carbodithioate (PubChem CID 134988353) has the molecular formula C8H16N2S4 and a molecular weight of 268.50 g/mol. Its IUPAC name is 2-methylsulfanylethylsulfanyl piperazine-1-carbodithioate.

Molecular Properties

Compound Name2-methylsulfanylethylsulfanyl piperazine-1-carbodithioate
PubChem CID134988353
Molecular FormulaC8H16N2S4
Molecular Weight268.50 g/mol
Exact Mass268.02
IUPAC Name2-methylsulfanylethylsulfanyl piperazine-1-carbodithioate
SMILESCSCCSSC(=S)N1CCNCC1
InChIInChI=1S/C8H16N2S4/c1-12-6-7-13-14-8(11)10-4-2-9-3-5-10/h9H,2-7H2,1H3
InChIKeyVTJWDVPZVIYAOF-UHFFFAOYSA-N
XLogP1.92
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.50
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze 2-methylsulfanylethylsulfanyl piperazine-1-carbodithioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanylethylsulfanyl piperazine-1-carbodithioate?
The IUPAC name of 2-methylsulfanylethylsulfanyl piperazine-1-carbodithioate (CID 134988353) is 2-methylsulfanylethylsulfanyl piperazine-1-carbodithioate.
What is the SMILES notation for 2-methylsulfanylethylsulfanyl piperazine-1-carbodithioate?
The canonical SMILES for 2-methylsulfanylethylsulfanyl piperazine-1-carbodithioate is CSCCSSC(=S)N1CCNCC1.
What is the InChIKey of 2-methylsulfanylethylsulfanyl piperazine-1-carbodithioate?
The InChIKey is VTJWDVPZVIYAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2S4/c1-12-6-7-13-14-8(11)10-4-2-9-3-5-10/h9H,2-7H2,1H3.
What are the key properties of 2-methylsulfanylethylsulfanyl piperazine-1-carbodithioate?
2-methylsulfanylethylsulfanyl piperazine-1-carbodithioate has a molecular weight of 268.50 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanylethylsulfanyl piperazine-1-carbodithioate is sourced from PubChem (CID 134988353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).