2-cyclobutylsulfanylbenzaldehyde

C11H12OS — CID 84664309

IUPAC2-cyclobutylsulfanylbenzaldehyde
SMILESO=Cc1ccccc1SC1CCC1
InChIInChI=1S/C11H12OS/c12-8-9-4-1-2-7-11(9)13-10-5-3-6-10/h1-2,4,7-8,10H,3,5-6H2
InChIKeyZAKDLCJRWPGFOP-UHFFFAOYSA-N
MW192.28 g/mol
LogP3.14
Rot. Bonds3

About 2-cyclobutylsulfanylbenzaldehyde

2-cyclobutylsulfanylbenzaldehyde (PubChem CID 84664309) has the molecular formula C11H12OS and a molecular weight of 192.28 g/mol. Its IUPAC name is 2-cyclobutylsulfanylbenzaldehyde.

Molecular Properties

Compound Name2-cyclobutylsulfanylbenzaldehyde
PubChem CID84664309
Molecular FormulaC11H12OS
Molecular Weight192.28 g/mol
Exact Mass192.06
IUPAC Name2-cyclobutylsulfanylbenzaldehyde
SMILESO=Cc1ccccc1SC1CCC1
InChIInChI=1S/C11H12OS/c12-8-9-4-1-2-7-11(9)13-10-5-3-6-10/h1-2,4,7-8,10H,3,5-6H2
InChIKeyZAKDLCJRWPGFOP-UHFFFAOYSA-N
XLogP3.14
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 53.14
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-cyclobutylsulfanylbenzaldehyde?
The IUPAC name of 2-cyclobutylsulfanylbenzaldehyde (CID 84664309) is 2-cyclobutylsulfanylbenzaldehyde.
What is the SMILES notation for 2-cyclobutylsulfanylbenzaldehyde?
The canonical SMILES for 2-cyclobutylsulfanylbenzaldehyde is O=Cc1ccccc1SC1CCC1.
What is the InChIKey of 2-cyclobutylsulfanylbenzaldehyde?
The InChIKey is ZAKDLCJRWPGFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12OS/c12-8-9-4-1-2-7-11(9)13-10-5-3-6-10/h1-2,4,7-8,10H,3,5-6H2.
What are the key properties of 2-cyclobutylsulfanylbenzaldehyde?
2-cyclobutylsulfanylbenzaldehyde has a molecular weight of 192.28 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutylsulfanylbenzaldehyde is sourced from PubChem (CID 84664309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).