4-[2-(2-chloroethoxy)ethylsulfanyl]-1-methylpyrazole

C8H13ClN2OS — CID 63665683

IUPAC4-[2-(2-chloroethoxy)ethylsulfanyl]-1-methylpyrazole
SMILESCn1cc(SCCOCCCl)cn1
InChIInChI=1S/C8H13ClN2OS/c1-11-7-8(6-10-11)13-5-4-12-3-2-9/h6-7H,2-5H2,1H3
InChIKeyXQCMRJRMOMCTJH-UHFFFAOYSA-N
MW220.72 g/mol
LogP1.77
Rot. Bonds6

About 4-[2-(2-chloroethoxy)ethylsulfanyl]-1-methylpyrazole

4-[2-(2-chloroethoxy)ethylsulfanyl]-1-methylpyrazole (PubChem CID 63665683) has the molecular formula C8H13ClN2OS and a molecular weight of 220.72 g/mol. Its IUPAC name is 4-[2-(2-chloroethoxy)ethylsulfanyl]-1-methylpyrazole.

Molecular Properties

Compound Name4-[2-(2-chloroethoxy)ethylsulfanyl]-1-methylpyrazole
PubChem CID63665683
Molecular FormulaC8H13ClN2OS
Molecular Weight220.72 g/mol
Exact Mass220.04
IUPAC Name4-[2-(2-chloroethoxy)ethylsulfanyl]-1-methylpyrazole
SMILESCn1cc(SCCOCCCl)cn1
InChIInChI=1S/C8H13ClN2OS/c1-11-7-8(6-10-11)13-5-4-12-3-2-9/h6-7H,2-5H2,1H3
InChIKeyXQCMRJRMOMCTJH-UHFFFAOYSA-N
XLogP1.77
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.72
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-chloroethoxy)ethylsulfanyl]-1-methylpyrazole?
The IUPAC name of 4-[2-(2-chloroethoxy)ethylsulfanyl]-1-methylpyrazole (CID 63665683) is 4-[2-(2-chloroethoxy)ethylsulfanyl]-1-methylpyrazole.
What is the SMILES notation for 4-[2-(2-chloroethoxy)ethylsulfanyl]-1-methylpyrazole?
The canonical SMILES for 4-[2-(2-chloroethoxy)ethylsulfanyl]-1-methylpyrazole is Cn1cc(SCCOCCCl)cn1.
What is the InChIKey of 4-[2-(2-chloroethoxy)ethylsulfanyl]-1-methylpyrazole?
The InChIKey is XQCMRJRMOMCTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN2OS/c1-11-7-8(6-10-11)13-5-4-12-3-2-9/h6-7H,2-5H2,1H3.
What are the key properties of 4-[2-(2-chloroethoxy)ethylsulfanyl]-1-methylpyrazole?
4-[2-(2-chloroethoxy)ethylsulfanyl]-1-methylpyrazole has a molecular weight of 220.72 g/mol, XLogP of 1.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-chloroethoxy)ethylsulfanyl]-1-methylpyrazole is sourced from PubChem (CID 63665683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).