2-propan-2-ylsulfinylbenzaldehyde

C10H12O2S — CID 59841584

IUPAC2-propan-2-ylsulfinylbenzaldehyde
SMILESCC(C)S(=O)c1ccccc1C=O
InChIInChI=1S/C10H12O2S/c1-8(2)13(12)10-6-4-3-5-9(10)7-11/h3-8H,1-2H3
InChIKeyGEELWVBXFNWHPL-UHFFFAOYSA-N
MW196.27 g/mol
LogP2.02
Rot. Bonds3

About 2-propan-2-ylsulfinylbenzaldehyde

2-propan-2-ylsulfinylbenzaldehyde (PubChem CID 59841584) has the molecular formula C10H12O2S and a molecular weight of 196.27 g/mol. Its IUPAC name is 2-propan-2-ylsulfinylbenzaldehyde.

Molecular Properties

Compound Name2-propan-2-ylsulfinylbenzaldehyde
PubChem CID59841584
Molecular FormulaC10H12O2S
Molecular Weight196.27 g/mol
Exact Mass196.06
IUPAC Name2-propan-2-ylsulfinylbenzaldehyde
SMILESCC(C)S(=O)c1ccccc1C=O
InChIInChI=1S/C10H12O2S/c1-8(2)13(12)10-6-4-3-5-9(10)7-11/h3-8H,1-2H3
InChIKeyGEELWVBXFNWHPL-UHFFFAOYSA-N
XLogP2.02
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 52.02
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 2-propan-2-ylsulfinylbenzaldehyde?
The IUPAC name of 2-propan-2-ylsulfinylbenzaldehyde (CID 59841584) is 2-propan-2-ylsulfinylbenzaldehyde.
What is the SMILES notation for 2-propan-2-ylsulfinylbenzaldehyde?
The canonical SMILES for 2-propan-2-ylsulfinylbenzaldehyde is CC(C)S(=O)c1ccccc1C=O.
What is the InChIKey of 2-propan-2-ylsulfinylbenzaldehyde?
The InChIKey is GEELWVBXFNWHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2S/c1-8(2)13(12)10-6-4-3-5-9(10)7-11/h3-8H,1-2H3.
What are the key properties of 2-propan-2-ylsulfinylbenzaldehyde?
2-propan-2-ylsulfinylbenzaldehyde has a molecular weight of 196.27 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-ylsulfinylbenzaldehyde is sourced from PubChem (CID 59841584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).