1-(2-ethylsulfanylethyl)-4-iodopyrazole

C7H11IN2S — CID 115646959

IUPAC1-(2-ethylsulfanylethyl)-4-iodopyrazole
SMILESCCSCCn1cc(I)cn1
InChIInChI=1S/C7H11IN2S/c1-2-11-4-3-10-6-7(8)5-9-10/h5-6H,2-4H2,1H3
InChIKeyIQZAHZVELQZOAK-UHFFFAOYSA-N
MW282.15 g/mol
LogP2.24
Rot. Bonds4

About 1-(2-ethylsulfanylethyl)-4-iodopyrazole

1-(2-ethylsulfanylethyl)-4-iodopyrazole (PubChem CID 115646959) has the molecular formula C7H11IN2S and a molecular weight of 282.15 g/mol. Its IUPAC name is 1-(2-ethylsulfanylethyl)-4-iodopyrazole.

Molecular Properties

Compound Name1-(2-ethylsulfanylethyl)-4-iodopyrazole
PubChem CID115646959
Molecular FormulaC7H11IN2S
Molecular Weight282.15 g/mol
Exact Mass281.97
IUPAC Name1-(2-ethylsulfanylethyl)-4-iodopyrazole
SMILESCCSCCn1cc(I)cn1
InChIInChI=1S/C7H11IN2S/c1-2-11-4-3-10-6-7(8)5-9-10/h5-6H,2-4H2,1H3
InChIKeyIQZAHZVELQZOAK-UHFFFAOYSA-N
XLogP2.24
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.15
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylsulfanylethyl)-4-iodopyrazole?
The IUPAC name of 1-(2-ethylsulfanylethyl)-4-iodopyrazole (CID 115646959) is 1-(2-ethylsulfanylethyl)-4-iodopyrazole.
What is the SMILES notation for 1-(2-ethylsulfanylethyl)-4-iodopyrazole?
The canonical SMILES for 1-(2-ethylsulfanylethyl)-4-iodopyrazole is CCSCCn1cc(I)cn1.
What is the InChIKey of 1-(2-ethylsulfanylethyl)-4-iodopyrazole?
The InChIKey is IQZAHZVELQZOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11IN2S/c1-2-11-4-3-10-6-7(8)5-9-10/h5-6H,2-4H2,1H3.
What are the key properties of 1-(2-ethylsulfanylethyl)-4-iodopyrazole?
1-(2-ethylsulfanylethyl)-4-iodopyrazole has a molecular weight of 282.15 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylsulfanylethyl)-4-iodopyrazole is sourced from PubChem (CID 115646959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).