1-piperazin-1-ylethane-1,1-dithiol

C6H14N2S2 — CID 54504790

IUPAC1-piperazin-1-ylethane-1,1-dithiol
SMILESCC(S)(S)N1CCNCC1
InChIInChI=1S/C6H14N2S2/c1-6(9,10)8-4-2-7-3-5-8/h7,9-10H,2-5H2,1H3
InChIKeyYEXULUPUKMXMQW-UHFFFAOYSA-N
MW178.33 g/mol
LogP0.42
Rot. Bonds1

About 1-piperazin-1-ylethane-1,1-dithiol

1-piperazin-1-ylethane-1,1-dithiol (PubChem CID 54504790) has the molecular formula C6H14N2S2 and a molecular weight of 178.33 g/mol. Its IUPAC name is 1-piperazin-1-ylethane-1,1-dithiol.

Molecular Properties

Compound Name1-piperazin-1-ylethane-1,1-dithiol
PubChem CID54504790
Molecular FormulaC6H14N2S2
Molecular Weight178.33 g/mol
Exact Mass178.06
IUPAC Name1-piperazin-1-ylethane-1,1-dithiol
SMILESCC(S)(S)N1CCNCC1
InChIInChI=1S/C6H14N2S2/c1-6(9,10)8-4-2-7-3-5-8/h7,9-10H,2-5H2,1H3
InChIKeyYEXULUPUKMXMQW-UHFFFAOYSA-N
XLogP0.42
TPSA15.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.33
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-tert-butylpiperazine;ethane;methane
CID 161367706
2-piperazin-1-ylpropan-2-amine
CID 54235590
1-amino-1-piperazin-1-ylethanol
CID 57320675
1-iodo-1-piperazin-1-ylethanol
CID 66895904
1-tert-butyl-1,4-diazepane;1-tert-butylpiperazine
CID 158347014
1,2-di(piperazin-1-yl)propan-2-ol
CID 57284131
1-tert-butyl-1,4,8,11-tetrazacyclotetradecane
CID 155077597
1-piperazin-1-ylethane-1,1,2,2-tetramine
CID 175066978
CID 145139140
CID 145139140
1-tert-butyl-4-(2-piperazin-1-ylethyl)piperazine
CID 54983611
2,4-dimethyl-4-piperazin-1-ylpentan-2-amine
CID 154551256
1-(2-cyclobutylpropan-2-yl)piperazine
CID 116964788

Frequently Asked Questions

What is the IUPAC name of 1-piperazin-1-ylethane-1,1-dithiol?
The IUPAC name of 1-piperazin-1-ylethane-1,1-dithiol (CID 54504790) is 1-piperazin-1-ylethane-1,1-dithiol.
What is the SMILES notation for 1-piperazin-1-ylethane-1,1-dithiol?
The canonical SMILES for 1-piperazin-1-ylethane-1,1-dithiol is CC(S)(S)N1CCNCC1.
What is the InChIKey of 1-piperazin-1-ylethane-1,1-dithiol?
The InChIKey is YEXULUPUKMXMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2S2/c1-6(9,10)8-4-2-7-3-5-8/h7,9-10H,2-5H2,1H3.
What are the key properties of 1-piperazin-1-ylethane-1,1-dithiol?
1-piperazin-1-ylethane-1,1-dithiol has a molecular weight of 178.33 g/mol, XLogP of 0.42, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-piperazin-1-ylethane-1,1-dithiol is sourced from PubChem (CID 54504790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).