sodium 4-(cyclopentylmethyl)piperazine-1-carbodithioate

C11H19N2NaS2 — CID 155294673

IUPACsodium 4-(cyclopentylmethyl)piperazine-1-carbodithioate
SMILESS=C([S-])N1CCN(CC2CCCC2)CC1.[Na+]
InChIInChI=1S/C11H20N2S2.Na/c14-11(15)13-7-5-12(6-8-13)9-10-3-1-2-4-10;/h10H,1-9H2,(H,14,15);/q;+1/p-1
InChIKeyLXXZMZWOCVYZFT-UHFFFAOYSA-M
MW266.41 g/mol
LogP-1.37
Rot. Bonds2

About sodium 4-(cyclopentylmethyl)piperazine-1-carbodithioate

sodium 4-(cyclopentylmethyl)piperazine-1-carbodithioate (PubChem CID 155294673) has the molecular formula C11H19N2NaS2 and a molecular weight of 266.41 g/mol. Its IUPAC name is sodium 4-(cyclopentylmethyl)piperazine-1-carbodithioate.

Molecular Properties

Compound Namesodium 4-(cyclopentylmethyl)piperazine-1-carbodithioate
PubChem CID155294673
Molecular FormulaC11H19N2NaS2
Molecular Weight266.41 g/mol
Exact Mass266.09
IUPAC Namesodium 4-(cyclopentylmethyl)piperazine-1-carbodithioate
SMILESS=C([S-])N1CCN(CC2CCCC2)CC1.[Na+]
InChIInChI=1S/C11H20N2S2.Na/c14-11(15)13-7-5-12(6-8-13)9-10-3-1-2-4-10;/h10H,1-9H2,(H,14,15);/q;+1/p-1
InChIKeyLXXZMZWOCVYZFT-UHFFFAOYSA-M
XLogP-1.37
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 5-1.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 4-(cyclopentylmethyl)piperazine-1-carbodithioate?
The IUPAC name of sodium 4-(cyclopentylmethyl)piperazine-1-carbodithioate (CID 155294673) is sodium 4-(cyclopentylmethyl)piperazine-1-carbodithioate.
What is the SMILES notation for sodium 4-(cyclopentylmethyl)piperazine-1-carbodithioate?
The canonical SMILES for sodium 4-(cyclopentylmethyl)piperazine-1-carbodithioate is S=C([S-])N1CCN(CC2CCCC2)CC1.[Na+].
What is the InChIKey of sodium 4-(cyclopentylmethyl)piperazine-1-carbodithioate?
The InChIKey is LXXZMZWOCVYZFT-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H20N2S2.Na/c14-11(15)13-7-5-12(6-8-13)9-10-3-1-2-4-10;/h10H,1-9H2,(H,14,15);/q;+1/p-1.
What are the key properties of sodium 4-(cyclopentylmethyl)piperazine-1-carbodithioate?
sodium 4-(cyclopentylmethyl)piperazine-1-carbodithioate has a molecular weight of 266.41 g/mol, XLogP of -1.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(cyclopentylmethyl)piperazine-1-carbodithioate is sourced from PubChem (CID 155294673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).