(4-hexylpiperazin-1-yl)methanedithiol

C11H24N2S2 — CID 58131417

IUPAC(4-hexylpiperazin-1-yl)methanedithiol
SMILESCCCCCCN1CCN(C(S)S)CC1
InChIInChI=1S/C11H24N2S2/c1-2-3-4-5-6-12-7-9-13(10-8-12)11(14)15/h11,14-15H,2-10H2,1H3
InChIKeyDJVHPXAGHHTNPV-UHFFFAOYSA-N
MW248.46 g/mol
LogP2.33
Rot. Bonds6

About (4-hexylpiperazin-1-yl)methanedithiol

(4-hexylpiperazin-1-yl)methanedithiol (PubChem CID 58131417) has the molecular formula C11H24N2S2 and a molecular weight of 248.46 g/mol. Its IUPAC name is (4-hexylpiperazin-1-yl)methanedithiol.

Molecular Properties

Compound Name(4-hexylpiperazin-1-yl)methanedithiol
PubChem CID58131417
Molecular FormulaC11H24N2S2
Molecular Weight248.46 g/mol
Exact Mass248.14
IUPAC Name(4-hexylpiperazin-1-yl)methanedithiol
SMILESCCCCCCN1CCN(C(S)S)CC1
InChIInChI=1S/C11H24N2S2/c1-2-3-4-5-6-12-7-9-13(10-8-12)11(14)15/h11,14-15H,2-10H2,1H3
InChIKeyDJVHPXAGHHTNPV-UHFFFAOYSA-N
XLogP2.33
TPSA6.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.46
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-octylaziridine
CID 544653
1,4,7-tridodecyl-1,4,7-triazonane
CID 66887116
1,4,7,10-tetraheptyl-1,4,7,10-tetrazacyclotridecane
CID 24824731
1-ethyl-4-undecylpiperazine
CID 21399231
1-ethyl-4-heptylpiperazine
CID 21399221
2-(4-hexylpiperazin-1-yl)propan-1-amine
CID 63340593
2-(4-nonylpiperazin-1-yl)propanoic acid
CID 62310084
1-heptylazetidine
CID 134402356
5-(4-nonylpiperazin-1-yl)pentan-1-amine
CID 43253095
acetylene;1-methyl-4-octylpiperazine
CID 144712197
(4-nonylpiperazin-1-yl)methanol
CID 574800
1-(2-bromoethyl)-4-dodecylpiperazine
CID 80675071

Frequently Asked Questions

What is the IUPAC name of (4-hexylpiperazin-1-yl)methanedithiol?
The IUPAC name of (4-hexylpiperazin-1-yl)methanedithiol (CID 58131417) is (4-hexylpiperazin-1-yl)methanedithiol.
What is the SMILES notation for (4-hexylpiperazin-1-yl)methanedithiol?
The canonical SMILES for (4-hexylpiperazin-1-yl)methanedithiol is CCCCCCN1CCN(C(S)S)CC1.
What is the InChIKey of (4-hexylpiperazin-1-yl)methanedithiol?
The InChIKey is DJVHPXAGHHTNPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N2S2/c1-2-3-4-5-6-12-7-9-13(10-8-12)11(14)15/h11,14-15H,2-10H2,1H3.
What are the key properties of (4-hexylpiperazin-1-yl)methanedithiol?
(4-hexylpiperazin-1-yl)methanedithiol has a molecular weight of 248.46 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hexylpiperazin-1-yl)methanedithiol is sourced from PubChem (CID 58131417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).