3-[bis(ethylsulfanyl)methyl]-1-methylpyrazole

C9H16N2S2 — CID 3548225

IUPAC3-[bis(ethylsulfanyl)methyl]-1-methylpyrazole
SMILESCCSC(SCC)c1ccn(C)n1
InChIInChI=1S/C9H16N2S2/c1-4-12-9(13-5-2)8-6-7-11(3)10-8/h6-7,9H,4-5H2,1-3H3
InChIKeyHZYUDUGPEHCSDJ-UHFFFAOYSA-N
MW216.37 g/mol
LogP2.92
Rot. Bonds5

About 3-[bis(ethylsulfanyl)methyl]-1-methylpyrazole

3-[bis(ethylsulfanyl)methyl]-1-methylpyrazole (PubChem CID 3548225) has the molecular formula C9H16N2S2 and a molecular weight of 216.37 g/mol. Its IUPAC name is 3-[bis(ethylsulfanyl)methyl]-1-methylpyrazole.

Molecular Properties

Compound Name3-[bis(ethylsulfanyl)methyl]-1-methylpyrazole
PubChem CID3548225
Molecular FormulaC9H16N2S2
Molecular Weight216.37 g/mol
Exact Mass216.08
IUPAC Name3-[bis(ethylsulfanyl)methyl]-1-methylpyrazole
SMILESCCSC(SCC)c1ccn(C)n1
InChIInChI=1S/C9H16N2S2/c1-4-12-9(13-5-2)8-6-7-11(3)10-8/h6-7,9H,4-5H2,1-3H3
InChIKeyHZYUDUGPEHCSDJ-UHFFFAOYSA-N
XLogP2.92
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.37
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-butan-2-ylsulfanyl-1-(1-methylpyrazol-3-yl)ethanol
CID 103130607
N-ethyl-2-ethylsulfanyl-1-(1-methylpyrazol-3-yl)ethanamine
CID 103130891
1-methyl-3-(1-methylsulfanylethyl)pyrazole
CID 138460770
(2R)-2-amino-2-(1-methylpyrazol-3-yl)ethanol;dihydrochloride
CID 155905387
1-(1-methylpyrazol-3-yl)pentylhydrazine
CID 105228546
1-(1-methylpyrazol-3-yl)ethanamine;hydrochloride
CID 130453998
(1-methylpyrazol-3-yl)-(4-propylphenyl)methanamine
CID 65200725
N-methyl-1-(1-methylpyrazol-3-yl)heptan-1-amine
CID 65200418
2,2-diethoxy-1-(1-methylpyrazol-3-yl)ethanamine
CID 103131136
2-methyl-1-(1-methylpyrazol-3-yl)propan-1-ol
CID 59693997
2-ethoxy-N-ethyl-1-(1-methylpyrazol-3-yl)butan-1-amine
CID 103131371
3-but-3-en-2-yl-1-methylpyrazole
CID 138553537

Frequently Asked Questions

What is the IUPAC name of 3-[bis(ethylsulfanyl)methyl]-1-methylpyrazole?
The IUPAC name of 3-[bis(ethylsulfanyl)methyl]-1-methylpyrazole (CID 3548225) is 3-[bis(ethylsulfanyl)methyl]-1-methylpyrazole.
What is the SMILES notation for 3-[bis(ethylsulfanyl)methyl]-1-methylpyrazole?
The canonical SMILES for 3-[bis(ethylsulfanyl)methyl]-1-methylpyrazole is CCSC(SCC)c1ccn(C)n1.
What is the InChIKey of 3-[bis(ethylsulfanyl)methyl]-1-methylpyrazole?
The InChIKey is HZYUDUGPEHCSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2S2/c1-4-12-9(13-5-2)8-6-7-11(3)10-8/h6-7,9H,4-5H2,1-3H3.
What are the key properties of 3-[bis(ethylsulfanyl)methyl]-1-methylpyrazole?
3-[bis(ethylsulfanyl)methyl]-1-methylpyrazole has a molecular weight of 216.37 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(ethylsulfanyl)methyl]-1-methylpyrazole is sourced from PubChem (CID 3548225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).