2-[(1-phenylpyrazol-4-yl)oxymethyl]thiane 1,1-dioxide

C15H18N2O3S — CID 117233952

IUPAC2-[(1-phenylpyrazol-4-yl)oxymethyl]thiane 1,1-dioxide
SMILESO=S1(=O)CCCCC1COc1cnn(-c2ccccc2)c1
InChIInChI=1S/C15H18N2O3S/c18-21(19)9-5-4-8-15(21)12-20-14-10-16-17(11-14)13-6-2-1-3-7-13/h1-3,6-7,10-11,15H,4-5,8-9,12H2
InChIKeyAGMSDZRWBAAFJY-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.22
Rot. Bonds4

About 2-[(1-phenylpyrazol-4-yl)oxymethyl]thiane 1,1-dioxide

2-[(1-phenylpyrazol-4-yl)oxymethyl]thiane 1,1-dioxide (PubChem CID 117233952) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is 2-[(1-phenylpyrazol-4-yl)oxymethyl]thiane 1,1-dioxide.

Molecular Properties

Compound Name2-[(1-phenylpyrazol-4-yl)oxymethyl]thiane 1,1-dioxide
PubChem CID117233952
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name2-[(1-phenylpyrazol-4-yl)oxymethyl]thiane 1,1-dioxide
SMILESO=S1(=O)CCCCC1COc1cnn(-c2ccccc2)c1
InChIInChI=1S/C15H18N2O3S/c18-21(19)9-5-4-8-15(21)12-20-14-10-16-17(11-14)13-6-2-1-3-7-13/h1-3,6-7,10-11,15H,4-5,8-9,12H2
InChIKeyAGMSDZRWBAAFJY-UHFFFAOYSA-N
XLogP2.22
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1-cyclopentylpyrazol-4-yl)oxymethyl]thiolane 1,1-dioxide
CID 117233939
4-(oxan-4-ylmethoxy)-1-phenylpyrazole
CID 117233853
1-phenyl-4-(2-pyrrolidin-1-ylethoxy)pyrazole
CID 117234134
2-(1H-pyrazol-4-yloxymethyl)thiolane 1,1-dioxide
CID 117233453
2-[(1-phenylpyrazol-4-yl)oxymethyl]phenol
CID 117234052
4-[(4-fluorophenyl)methoxy]-1-phenylpyrazole
CID 117234072
2-(1,2,3,4-tetrahydroisoquinolin-5-yloxymethyl)thiane 1,1-dioxide
CID 115076162
2-(1-phenylpyrazol-4-yl)oxyphenol
CID 117229212
4-(1-phenylpyrazol-4-yl)oxyphenol
CID 117229486
2-cyclohexyl-1-(1-phenylpyrazol-4-yl)ethanone
CID 43340159
N-cyclopentyl-1-phenylpyrazole-4-sulfonamide
CID 47439844
N-[(1-methylpiperidin-4-yl)methyl]-2-(1-phenylpyrazol-4-yl)acetamide
CID 167828406

Frequently Asked Questions

What is the IUPAC name of 2-[(1-phenylpyrazol-4-yl)oxymethyl]thiane 1,1-dioxide?
The IUPAC name of 2-[(1-phenylpyrazol-4-yl)oxymethyl]thiane 1,1-dioxide (CID 117233952) is 2-[(1-phenylpyrazol-4-yl)oxymethyl]thiane 1,1-dioxide.
What is the SMILES notation for 2-[(1-phenylpyrazol-4-yl)oxymethyl]thiane 1,1-dioxide?
The canonical SMILES for 2-[(1-phenylpyrazol-4-yl)oxymethyl]thiane 1,1-dioxide is O=S1(=O)CCCCC1COc1cnn(-c2ccccc2)c1.
What is the InChIKey of 2-[(1-phenylpyrazol-4-yl)oxymethyl]thiane 1,1-dioxide?
The InChIKey is AGMSDZRWBAAFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c18-21(19)9-5-4-8-15(21)12-20-14-10-16-17(11-14)13-6-2-1-3-7-13/h1-3,6-7,10-11,15H,4-5,8-9,12H2.
What are the key properties of 2-[(1-phenylpyrazol-4-yl)oxymethyl]thiane 1,1-dioxide?
2-[(1-phenylpyrazol-4-yl)oxymethyl]thiane 1,1-dioxide has a molecular weight of 306.39 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-phenylpyrazol-4-yl)oxymethyl]thiane 1,1-dioxide is sourced from PubChem (CID 117233952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).