3-[(6E)-6-benzylidene-4,5-dihydrocyclopenta[d]pyrazol-1-yl]thiolane 1,1-dioxide

C17H18N2O2S — CID 6053778

IUPAC3-[(6E)-6-benzylidene-4,5-dihydrocyclopenta[d]pyrazol-1-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(n2ncc3c2/C(=C/c2ccccc2)CC3)C1
InChIInChI=1S/C17H18N2O2S/c20-22(21)9-8-16(12-22)19-17-14(6-7-15(17)11-18-19)10-13-4-2-1-3-5-13/h1-5,10-11,16H,6-9,12H2/b14-10+
InChIKeyOORYREWXXLMGEH-GXDHUFHOSA-N
MW314.41 g/mol
LogP2.73
Rot. Bonds2

About 3-[(6E)-6-benzylidene-4,5-dihydrocyclopenta[d]pyrazol-1-yl]thiolane 1,1-dioxide

3-[(6E)-6-benzylidene-4,5-dihydrocyclopenta[d]pyrazol-1-yl]thiolane 1,1-dioxide (PubChem CID 6053778) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is 3-[(6E)-6-benzylidene-4,5-dihydrocyclopenta[d]pyrazol-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[(6E)-6-benzylidene-4,5-dihydrocyclopenta[d]pyrazol-1-yl]thiolane 1,1-dioxide
PubChem CID6053778
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Name3-[(6E)-6-benzylidene-4,5-dihydrocyclopenta[d]pyrazol-1-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(n2ncc3c2/C(=C/c2ccccc2)CC3)C1
InChIInChI=1S/C17H18N2O2S/c20-22(21)9-8-16(12-22)19-17-14(6-7-15(17)11-18-19)10-13-4-2-1-3-5-13/h1-5,10-11,16H,6-9,12H2/b14-10+
InChIKeyOORYREWXXLMGEH-GXDHUFHOSA-N
XLogP2.73
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 3696359
3-[(6E)-6-[(3-nitrophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazol-1-yl]thiolane 1,1-dioxide
CID 6268866
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CID 56721918
(E)-3-(((1,3-diphenyl-1H-pyrazol-4-yl)methylene)amino)tetrahydrothiophene 1,1-dioxide
CID 3322679
3-[4-[(1,1-Dioxo-1,4-thiazinan-4-yl)methyl]-3-phenylpyrazol-1-yl]propanenitrile
CID 75439243
(3S)-1,1-dioxo-N-propyl-N-[(4-pyrazol-1-ylphenyl)methyl]thiolan-3-amine
CID 94016846
5-[[(1S)-1-(4-fluorophenyl)propyl]sulfonylmethyl]-1-methylpyrazole
CID 129403199
7,7-Dimethyl-4-[[2-(2-methylpyrazol-3-yl)phenyl]methyl]-1,4-thiazepane 1,1-dioxide
CID 137976689
(4aS,7aR)-1-benzyl-4-[(1,3-dimethylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 164640823
(3R)-4-[(2-fluorophenyl)methyl]-3-(1-methylpyrazol-4-yl)-1,4-thiazepane 1,1-dioxide
CID 164642872
3-[3,5-Dimethyl-4-(4-propan-2-ylphenyl)pyrazol-1-yl]thiolane 1,1-dioxide
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Frequently Asked Questions

What is the IUPAC name of 3-[(6E)-6-benzylidene-4,5-dihydrocyclopenta[d]pyrazol-1-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[(6E)-6-benzylidene-4,5-dihydrocyclopenta[d]pyrazol-1-yl]thiolane 1,1-dioxide (CID 6053778) is 3-[(6E)-6-benzylidene-4,5-dihydrocyclopenta[d]pyrazol-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[(6E)-6-benzylidene-4,5-dihydrocyclopenta[d]pyrazol-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[(6E)-6-benzylidene-4,5-dihydrocyclopenta[d]pyrazol-1-yl]thiolane 1,1-dioxide is O=S1(=O)CCC(n2ncc3c2/C(=C/c2ccccc2)CC3)C1.
What is the InChIKey of 3-[(6E)-6-benzylidene-4,5-dihydrocyclopenta[d]pyrazol-1-yl]thiolane 1,1-dioxide?
The InChIKey is OORYREWXXLMGEH-GXDHUFHOSA-N. The full InChI is InChI=1S/C17H18N2O2S/c20-22(21)9-8-16(12-22)19-17-14(6-7-15(17)11-18-19)10-13-4-2-1-3-5-13/h1-5,10-11,16H,6-9,12H2/b14-10+.
What are the key properties of 3-[(6E)-6-benzylidene-4,5-dihydrocyclopenta[d]pyrazol-1-yl]thiolane 1,1-dioxide?
3-[(6E)-6-benzylidene-4,5-dihydrocyclopenta[d]pyrazol-1-yl]thiolane 1,1-dioxide has a molecular weight of 314.41 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6E)-6-benzylidene-4,5-dihydrocyclopenta[d]pyrazol-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 6053778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).