5-chloro-3-(2-hexylsulfanylethyl)-1-methylpyrazole

C12H21ClN2S — CID 135393600

IUPAC5-chloro-3-(2-hexylsulfanylethyl)-1-methylpyrazole
SMILESCCCCCCSCCc1cc(Cl)n(C)n1
InChIInChI=1S/C12H21ClN2S/c1-3-4-5-6-8-16-9-7-11-10-12(13)15(2)14-11/h10H,3-9H2,1-2H3
InChIKeyRSXUBJINAUUROA-UHFFFAOYSA-N
MW260.83 g/mol
LogP3.93
Rot. Bonds8

About 5-chloro-3-(2-hexylsulfanylethyl)-1-methylpyrazole

5-chloro-3-(2-hexylsulfanylethyl)-1-methylpyrazole (PubChem CID 135393600) has the molecular formula C12H21ClN2S and a molecular weight of 260.83 g/mol. Its IUPAC name is 5-chloro-3-(2-hexylsulfanylethyl)-1-methylpyrazole.

Molecular Properties

Compound Name5-chloro-3-(2-hexylsulfanylethyl)-1-methylpyrazole
PubChem CID135393600
Molecular FormulaC12H21ClN2S
Molecular Weight260.83 g/mol
Exact Mass260.11
IUPAC Name5-chloro-3-(2-hexylsulfanylethyl)-1-methylpyrazole
SMILESCCCCCCSCCc1cc(Cl)n(C)n1
InChIInChI=1S/C12H21ClN2S/c1-3-4-5-6-8-16-9-7-11-10-12(13)15(2)14-11/h10H,3-9H2,1-2H3
InChIKeyRSXUBJINAUUROA-UHFFFAOYSA-N
XLogP3.93
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.83
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(2-hexylsulfanylethyl)-1-methylpyrazole?
The IUPAC name of 5-chloro-3-(2-hexylsulfanylethyl)-1-methylpyrazole (CID 135393600) is 5-chloro-3-(2-hexylsulfanylethyl)-1-methylpyrazole.
What is the SMILES notation for 5-chloro-3-(2-hexylsulfanylethyl)-1-methylpyrazole?
The canonical SMILES for 5-chloro-3-(2-hexylsulfanylethyl)-1-methylpyrazole is CCCCCCSCCc1cc(Cl)n(C)n1.
What is the InChIKey of 5-chloro-3-(2-hexylsulfanylethyl)-1-methylpyrazole?
The InChIKey is RSXUBJINAUUROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClN2S/c1-3-4-5-6-8-16-9-7-11-10-12(13)15(2)14-11/h10H,3-9H2,1-2H3.
What are the key properties of 5-chloro-3-(2-hexylsulfanylethyl)-1-methylpyrazole?
5-chloro-3-(2-hexylsulfanylethyl)-1-methylpyrazole has a molecular weight of 260.83 g/mol, XLogP of 3.93, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(2-hexylsulfanylethyl)-1-methylpyrazole is sourced from PubChem (CID 135393600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).