hydroxy-methyl-[[2-(5-methyl-1H-pyrazol-3-yl)phenyl]methylidene]-oxo-λ6-sulfane

C12H14N2O2S — CID 90920959

IUPAChydroxy-methyl-[[2-(5-methyl-1H-pyrazol-3-yl)phenyl]methylidene]-oxo-λ6-sulfane
SMILESCc1cc(-c2ccccc2C=S(C)(=O)O)n[nH]1
InChIInChI=1S/C12H14N2O2S/c1-9-7-12(14-13-9)11-6-4-3-5-10(11)8-17(2,15)16/h3-8H,1-2H3,(H,13,14)(H,15,16)
InChIKeyOZAZXMIUZKHYQD-UHFFFAOYSA-N
MW250.32 g/mol
LogP1.92
Rot. Bonds2

About hydroxy-methyl-[[2-(5-methyl-1H-pyrazol-3-yl)phenyl]methylidene]-oxo-λ6-sulfane

hydroxy-methyl-[[2-(5-methyl-1H-pyrazol-3-yl)phenyl]methylidene]-oxo-λ6-sulfane (PubChem CID 90920959) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is hydroxy-methyl-[[2-(5-methyl-1H-pyrazol-3-yl)phenyl]methylidene]-oxo-λ6-sulfane.

Molecular Properties

Compound Namehydroxy-methyl-[[2-(5-methyl-1H-pyrazol-3-yl)phenyl]methylidene]-oxo-λ6-sulfane
PubChem CID90920959
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Namehydroxy-methyl-[[2-(5-methyl-1H-pyrazol-3-yl)phenyl]methylidene]-oxo-λ6-sulfane
SMILESCc1cc(-c2ccccc2C=S(C)(=O)O)n[nH]1
InChIInChI=1S/C12H14N2O2S/c1-9-7-12(14-13-9)11-6-4-3-5-10(11)8-17(2,15)16/h3-8H,1-2H3,(H,13,14)(H,15,16)
InChIKeyOZAZXMIUZKHYQD-UHFFFAOYSA-N
XLogP1.92
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hydroxy-methyl-[[2-(5-methyl-1H-pyrazol-3-yl)phenyl]methylidene]-oxo-λ6-sulfane?
The IUPAC name of hydroxy-methyl-[[2-(5-methyl-1H-pyrazol-3-yl)phenyl]methylidene]-oxo-λ6-sulfane (CID 90920959) is hydroxy-methyl-[[2-(5-methyl-1H-pyrazol-3-yl)phenyl]methylidene]-oxo-λ6-sulfane.
What is the SMILES notation for hydroxy-methyl-[[2-(5-methyl-1H-pyrazol-3-yl)phenyl]methylidene]-oxo-λ6-sulfane?
The canonical SMILES for hydroxy-methyl-[[2-(5-methyl-1H-pyrazol-3-yl)phenyl]methylidene]-oxo-λ6-sulfane is Cc1cc(-c2ccccc2C=S(C)(=O)O)n[nH]1.
What is the InChIKey of hydroxy-methyl-[[2-(5-methyl-1H-pyrazol-3-yl)phenyl]methylidene]-oxo-λ6-sulfane?
The InChIKey is OZAZXMIUZKHYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-9-7-12(14-13-9)11-6-4-3-5-10(11)8-17(2,15)16/h3-8H,1-2H3,(H,13,14)(H,15,16).
What are the key properties of hydroxy-methyl-[[2-(5-methyl-1H-pyrazol-3-yl)phenyl]methylidene]-oxo-λ6-sulfane?
hydroxy-methyl-[[2-(5-methyl-1H-pyrazol-3-yl)phenyl]methylidene]-oxo-λ6-sulfane has a molecular weight of 250.32 g/mol, XLogP of 1.92, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-methyl-[[2-(5-methyl-1H-pyrazol-3-yl)phenyl]methylidene]-oxo-λ6-sulfane is sourced from PubChem (CID 90920959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).