2-(1-methylpyrazol-4-yl)sulfanylbenzaldehyde

C11H10N2OS — CID 63803751

IUPAC2-(1-methylpyrazol-4-yl)sulfanylbenzaldehyde
SMILESCn1cc(Sc2ccccc2C=O)cn1
InChIInChI=1S/C11H10N2OS/c1-13-7-10(6-12-13)15-11-5-3-2-4-9(11)8-14/h2-8H,1H3
InChIKeyNKYBZBHLQLUHKY-UHFFFAOYSA-N
MW218.28 g/mol
LogP2.38
Rot. Bonds3

About 2-(1-methylpyrazol-4-yl)sulfanylbenzaldehyde

2-(1-methylpyrazol-4-yl)sulfanylbenzaldehyde (PubChem CID 63803751) has the molecular formula C11H10N2OS and a molecular weight of 218.28 g/mol. Its IUPAC name is 2-(1-methylpyrazol-4-yl)sulfanylbenzaldehyde.

Molecular Properties

Compound Name2-(1-methylpyrazol-4-yl)sulfanylbenzaldehyde
PubChem CID63803751
Molecular FormulaC11H10N2OS
Molecular Weight218.28 g/mol
Exact Mass218.05
IUPAC Name2-(1-methylpyrazol-4-yl)sulfanylbenzaldehyde
SMILESCn1cc(Sc2ccccc2C=O)cn1
InChIInChI=1S/C11H10N2OS/c1-13-7-10(6-12-13)15-11-5-3-2-4-9(11)8-14/h2-8H,1H3
InChIKeyNKYBZBHLQLUHKY-UHFFFAOYSA-N
XLogP2.38
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrazol-4-yl)sulfanylbenzaldehyde?
The IUPAC name of 2-(1-methylpyrazol-4-yl)sulfanylbenzaldehyde (CID 63803751) is 2-(1-methylpyrazol-4-yl)sulfanylbenzaldehyde.
What is the SMILES notation for 2-(1-methylpyrazol-4-yl)sulfanylbenzaldehyde?
The canonical SMILES for 2-(1-methylpyrazol-4-yl)sulfanylbenzaldehyde is Cn1cc(Sc2ccccc2C=O)cn1.
What is the InChIKey of 2-(1-methylpyrazol-4-yl)sulfanylbenzaldehyde?
The InChIKey is NKYBZBHLQLUHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2OS/c1-13-7-10(6-12-13)15-11-5-3-2-4-9(11)8-14/h2-8H,1H3.
What are the key properties of 2-(1-methylpyrazol-4-yl)sulfanylbenzaldehyde?
2-(1-methylpyrazol-4-yl)sulfanylbenzaldehyde has a molecular weight of 218.28 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrazol-4-yl)sulfanylbenzaldehyde is sourced from PubChem (CID 63803751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).