1-iodo-4-(2,2,4-trimethyl-4-methylsulfanylpentyl)piperazine

C13H27IN2S — CID 146276465

IUPAC1-iodo-4-(2,2,4-trimethyl-4-methylsulfanylpentyl)piperazine
SMILESCSC(C)(C)CC(C)(C)CN1CCN(I)CC1
InChIInChI=1S/C13H27IN2S/c1-12(2,10-13(3,4)17-5)11-15-6-8-16(14)9-7-15/h6-11H2,1-5H3
InChIKeyTZSLXSRVCIFTKS-UHFFFAOYSA-N
MW370.34 g/mol
LogP3.51
Rot. Bonds5

About 1-iodo-4-(2,2,4-trimethyl-4-methylsulfanylpentyl)piperazine

1-iodo-4-(2,2,4-trimethyl-4-methylsulfanylpentyl)piperazine (PubChem CID 146276465) has the molecular formula C13H27IN2S and a molecular weight of 370.34 g/mol. Its IUPAC name is 1-iodo-4-(2,2,4-trimethyl-4-methylsulfanylpentyl)piperazine.

Molecular Properties

Compound Name1-iodo-4-(2,2,4-trimethyl-4-methylsulfanylpentyl)piperazine
PubChem CID146276465
Molecular FormulaC13H27IN2S
Molecular Weight370.34 g/mol
Exact Mass370.09
IUPAC Name1-iodo-4-(2,2,4-trimethyl-4-methylsulfanylpentyl)piperazine
SMILESCSC(C)(C)CC(C)(C)CN1CCN(I)CC1
InChIInChI=1S/C13H27IN2S/c1-12(2,10-13(3,4)17-5)11-15-6-8-16(14)9-7-15/h6-11H2,1-5H3
InChIKeyTZSLXSRVCIFTKS-UHFFFAOYSA-N
XLogP3.51
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.34
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-iodo-4-(2,2,4-trimethyl-4-methylsulfanylpentyl)piperazine?
The IUPAC name of 1-iodo-4-(2,2,4-trimethyl-4-methylsulfanylpentyl)piperazine (CID 146276465) is 1-iodo-4-(2,2,4-trimethyl-4-methylsulfanylpentyl)piperazine.
What is the SMILES notation for 1-iodo-4-(2,2,4-trimethyl-4-methylsulfanylpentyl)piperazine?
The canonical SMILES for 1-iodo-4-(2,2,4-trimethyl-4-methylsulfanylpentyl)piperazine is CSC(C)(C)CC(C)(C)CN1CCN(I)CC1.
What is the InChIKey of 1-iodo-4-(2,2,4-trimethyl-4-methylsulfanylpentyl)piperazine?
The InChIKey is TZSLXSRVCIFTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27IN2S/c1-12(2,10-13(3,4)17-5)11-15-6-8-16(14)9-7-15/h6-11H2,1-5H3.
What are the key properties of 1-iodo-4-(2,2,4-trimethyl-4-methylsulfanylpentyl)piperazine?
1-iodo-4-(2,2,4-trimethyl-4-methylsulfanylpentyl)piperazine has a molecular weight of 370.34 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-4-(2,2,4-trimethyl-4-methylsulfanylpentyl)piperazine is sourced from PubChem (CID 146276465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).