1-[2-[bis(methylsulfanyl)methyl]phenyl]-5-methylsulfanylpyrazole

C13H16N2S3 — CID 13434132

IUPAC1-[2-[bis(methylsulfanyl)methyl]phenyl]-5-methylsulfanylpyrazole
SMILESCSc1ccnn1-c1ccccc1C(SC)SC
InChIInChI=1S/C13H16N2S3/c1-16-12-8-9-14-15(12)11-7-5-4-6-10(11)13(17-2)18-3/h4-9,13H,1-3H3
InChIKeyMHIRJIAAJZVASW-UHFFFAOYSA-N
MW296.49 g/mol
LogP4.32
Rot. Bonds5

About 1-[2-[bis(methylsulfanyl)methyl]phenyl]-5-methylsulfanylpyrazole

1-[2-[bis(methylsulfanyl)methyl]phenyl]-5-methylsulfanylpyrazole (PubChem CID 13434132) has the molecular formula C13H16N2S3 and a molecular weight of 296.49 g/mol. Its IUPAC name is 1-[2-[bis(methylsulfanyl)methyl]phenyl]-5-methylsulfanylpyrazole.

Molecular Properties

Compound Name1-[2-[bis(methylsulfanyl)methyl]phenyl]-5-methylsulfanylpyrazole
PubChem CID13434132
Molecular FormulaC13H16N2S3
Molecular Weight296.49 g/mol
Exact Mass296.05
IUPAC Name1-[2-[bis(methylsulfanyl)methyl]phenyl]-5-methylsulfanylpyrazole
SMILESCSc1ccnn1-c1ccccc1C(SC)SC
InChIInChI=1S/C13H16N2S3/c1-16-12-8-9-14-15(12)11-7-5-4-6-10(11)13(17-2)18-3/h4-9,13H,1-3H3
InChIKeyMHIRJIAAJZVASW-UHFFFAOYSA-N
XLogP4.32
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.49
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[bis(methylsulfanyl)methyl]phenyl]-5-methylsulfanylpyrazole?
The IUPAC name of 1-[2-[bis(methylsulfanyl)methyl]phenyl]-5-methylsulfanylpyrazole (CID 13434132) is 1-[2-[bis(methylsulfanyl)methyl]phenyl]-5-methylsulfanylpyrazole.
What is the SMILES notation for 1-[2-[bis(methylsulfanyl)methyl]phenyl]-5-methylsulfanylpyrazole?
The canonical SMILES for 1-[2-[bis(methylsulfanyl)methyl]phenyl]-5-methylsulfanylpyrazole is CSc1ccnn1-c1ccccc1C(SC)SC.
What is the InChIKey of 1-[2-[bis(methylsulfanyl)methyl]phenyl]-5-methylsulfanylpyrazole?
The InChIKey is MHIRJIAAJZVASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S3/c1-16-12-8-9-14-15(12)11-7-5-4-6-10(11)13(17-2)18-3/h4-9,13H,1-3H3.
What are the key properties of 1-[2-[bis(methylsulfanyl)methyl]phenyl]-5-methylsulfanylpyrazole?
1-[2-[bis(methylsulfanyl)methyl]phenyl]-5-methylsulfanylpyrazole has a molecular weight of 296.49 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[bis(methylsulfanyl)methyl]phenyl]-5-methylsulfanylpyrazole is sourced from PubChem (CID 13434132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).