3-benzylsulfanyl-1-propan-2-ylsulfinylpyrazole

C13H16N2OS2 — CID 170607572

IUPAC3-benzylsulfanyl-1-propan-2-ylsulfinylpyrazole
SMILESCC(C)S(=O)n1ccc(SCc2ccccc2)n1
InChIInChI=1S/C13H16N2OS2/c1-11(2)18(16)15-9-8-13(14-15)17-10-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3
InChIKeyCICMJVWXSJZXBK-UHFFFAOYSA-N
MW280.42 g/mol
LogP3.10
Rot. Bonds5

About 3-benzylsulfanyl-1-propan-2-ylsulfinylpyrazole

3-benzylsulfanyl-1-propan-2-ylsulfinylpyrazole (PubChem CID 170607572) has the molecular formula C13H16N2OS2 and a molecular weight of 280.42 g/mol. Its IUPAC name is 3-benzylsulfanyl-1-propan-2-ylsulfinylpyrazole.

Molecular Properties

Compound Name3-benzylsulfanyl-1-propan-2-ylsulfinylpyrazole
PubChem CID170607572
Molecular FormulaC13H16N2OS2
Molecular Weight280.42 g/mol
Exact Mass280.07
IUPAC Name3-benzylsulfanyl-1-propan-2-ylsulfinylpyrazole
SMILESCC(C)S(=O)n1ccc(SCc2ccccc2)n1
InChIInChI=1S/C13H16N2OS2/c1-11(2)18(16)15-9-8-13(14-15)17-10-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3
InChIKeyCICMJVWXSJZXBK-UHFFFAOYSA-N
XLogP3.10
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.42
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-1-propan-2-ylsulfinylpyrazole?
The IUPAC name of 3-benzylsulfanyl-1-propan-2-ylsulfinylpyrazole (CID 170607572) is 3-benzylsulfanyl-1-propan-2-ylsulfinylpyrazole.
What is the SMILES notation for 3-benzylsulfanyl-1-propan-2-ylsulfinylpyrazole?
The canonical SMILES for 3-benzylsulfanyl-1-propan-2-ylsulfinylpyrazole is CC(C)S(=O)n1ccc(SCc2ccccc2)n1.
What is the InChIKey of 3-benzylsulfanyl-1-propan-2-ylsulfinylpyrazole?
The InChIKey is CICMJVWXSJZXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS2/c1-11(2)18(16)15-9-8-13(14-15)17-10-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3.
What are the key properties of 3-benzylsulfanyl-1-propan-2-ylsulfinylpyrazole?
3-benzylsulfanyl-1-propan-2-ylsulfinylpyrazole has a molecular weight of 280.42 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-1-propan-2-ylsulfinylpyrazole is sourced from PubChem (CID 170607572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).