4-methylsulfinylbenzaldehyde

C8H8O2S — CID 3015943

IUPAC4-methylsulfinylbenzaldehyde
SMILESCS(=O)c1ccc(C=O)cc1
InChIInChI=1S/C8H8O2S/c1-11(10)8-4-2-7(6-9)3-5-8/h2-6H,1H3
InChIKeyNZJSGBXNOJOCJI-UHFFFAOYSA-N
MW168.22 g/mol
LogP1.24
Rot. Bonds2

About 4-methylsulfinylbenzaldehyde

4-methylsulfinylbenzaldehyde (PubChem CID 3015943) has the molecular formula C8H8O2S and a molecular weight of 168.22 g/mol. Its IUPAC name is 4-methylsulfinylbenzaldehyde.

Molecular Properties

Compound Name4-methylsulfinylbenzaldehyde
PubChem CID3015943
Molecular FormulaC8H8O2S
Molecular Weight168.22 g/mol
Exact Mass168.02
IUPAC Name4-methylsulfinylbenzaldehyde
SMILESCS(=O)c1ccc(C=O)cc1
InChIInChI=1S/C8H8O2S/c1-11(10)8-4-2-7(6-9)3-5-8/h2-6H,1H3
InChIKeyNZJSGBXNOJOCJI-UHFFFAOYSA-N
XLogP1.24
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.22
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfinylbenzaldehyde?
The IUPAC name of 4-methylsulfinylbenzaldehyde (CID 3015943) is 4-methylsulfinylbenzaldehyde.
What is the SMILES notation for 4-methylsulfinylbenzaldehyde?
The canonical SMILES for 4-methylsulfinylbenzaldehyde is CS(=O)c1ccc(C=O)cc1.
What is the InChIKey of 4-methylsulfinylbenzaldehyde?
The InChIKey is NZJSGBXNOJOCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2S/c1-11(10)8-4-2-7(6-9)3-5-8/h2-6H,1H3.
What are the key properties of 4-methylsulfinylbenzaldehyde?
4-methylsulfinylbenzaldehyde has a molecular weight of 168.22 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfinylbenzaldehyde is sourced from PubChem (CID 3015943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).