prop-2-enylsulfanyl piperazine-1-carbodithioate

C8H14N2S3 — CID 134988101

IUPACprop-2-enylsulfanyl piperazine-1-carbodithioate
SMILESC=CCSSC(=S)N1CCNCC1
InChIInChI=1S/C8H14N2S3/c1-2-7-12-13-8(11)10-5-3-9-4-6-10/h2,9H,1,3-7H2
InChIKeyKEUWRYKJBHOSIT-UHFFFAOYSA-N
MW234.41 g/mol
LogP1.74
Rot. Bonds3

About prop-2-enylsulfanyl piperazine-1-carbodithioate

prop-2-enylsulfanyl piperazine-1-carbodithioate (PubChem CID 134988101) has the molecular formula C8H14N2S3 and a molecular weight of 234.41 g/mol. Its IUPAC name is prop-2-enylsulfanyl piperazine-1-carbodithioate.

Molecular Properties

Compound Nameprop-2-enylsulfanyl piperazine-1-carbodithioate
PubChem CID134988101
Molecular FormulaC8H14N2S3
Molecular Weight234.41 g/mol
Exact Mass234.03
IUPAC Nameprop-2-enylsulfanyl piperazine-1-carbodithioate
SMILESC=CCSSC(=S)N1CCNCC1
InChIInChI=1S/C8H14N2S3/c1-2-7-12-13-8(11)10-5-3-9-4-6-10/h2,9H,1,3-7H2
InChIKeyKEUWRYKJBHOSIT-UHFFFAOYSA-N
XLogP1.74
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.41
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enylsulfanyl piperazine-1-carbodithioate?
The IUPAC name of prop-2-enylsulfanyl piperazine-1-carbodithioate (CID 134988101) is prop-2-enylsulfanyl piperazine-1-carbodithioate.
What is the SMILES notation for prop-2-enylsulfanyl piperazine-1-carbodithioate?
The canonical SMILES for prop-2-enylsulfanyl piperazine-1-carbodithioate is C=CCSSC(=S)N1CCNCC1.
What is the InChIKey of prop-2-enylsulfanyl piperazine-1-carbodithioate?
The InChIKey is KEUWRYKJBHOSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2S3/c1-2-7-12-13-8(11)10-5-3-9-4-6-10/h2,9H,1,3-7H2.
What are the key properties of prop-2-enylsulfanyl piperazine-1-carbodithioate?
prop-2-enylsulfanyl piperazine-1-carbodithioate has a molecular weight of 234.41 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enylsulfanyl piperazine-1-carbodithioate is sourced from PubChem (CID 134988101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).