4-bromo-2-cyclohexylsulfanylbenzaldehyde

C13H15BrOS — CID 63802039

IUPAC4-bromo-2-cyclohexylsulfanylbenzaldehyde
SMILESO=Cc1ccc(Br)cc1SC1CCCCC1
InChIInChI=1S/C13H15BrOS/c14-11-7-6-10(9-15)13(8-11)16-12-4-2-1-3-5-12/h6-9,12H,1-5H2
InChIKeyLNXPCJPTOAFNBF-UHFFFAOYSA-N
MW299.23 g/mol
LogP4.69
Rot. Bonds3

About 4-bromo-2-cyclohexylsulfanylbenzaldehyde

4-bromo-2-cyclohexylsulfanylbenzaldehyde (PubChem CID 63802039) has the molecular formula C13H15BrOS and a molecular weight of 299.23 g/mol. Its IUPAC name is 4-bromo-2-cyclohexylsulfanylbenzaldehyde.

Molecular Properties

Compound Name4-bromo-2-cyclohexylsulfanylbenzaldehyde
PubChem CID63802039
Molecular FormulaC13H15BrOS
Molecular Weight299.23 g/mol
Exact Mass298.00
IUPAC Name4-bromo-2-cyclohexylsulfanylbenzaldehyde
SMILESO=Cc1ccc(Br)cc1SC1CCCCC1
InChIInChI=1S/C13H15BrOS/c14-11-7-6-10(9-15)13(8-11)16-12-4-2-1-3-5-12/h6-9,12H,1-5H2
InChIKeyLNXPCJPTOAFNBF-UHFFFAOYSA-N
XLogP4.69
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.23
LogP ≤ 54.69
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-bromo-2-cyclohexylsulfanylbenzaldehyde?
The IUPAC name of 4-bromo-2-cyclohexylsulfanylbenzaldehyde (CID 63802039) is 4-bromo-2-cyclohexylsulfanylbenzaldehyde.
What is the SMILES notation for 4-bromo-2-cyclohexylsulfanylbenzaldehyde?
The canonical SMILES for 4-bromo-2-cyclohexylsulfanylbenzaldehyde is O=Cc1ccc(Br)cc1SC1CCCCC1.
What is the InChIKey of 4-bromo-2-cyclohexylsulfanylbenzaldehyde?
The InChIKey is LNXPCJPTOAFNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrOS/c14-11-7-6-10(9-15)13(8-11)16-12-4-2-1-3-5-12/h6-9,12H,1-5H2.
What are the key properties of 4-bromo-2-cyclohexylsulfanylbenzaldehyde?
4-bromo-2-cyclohexylsulfanylbenzaldehyde has a molecular weight of 299.23 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-cyclohexylsulfanylbenzaldehyde is sourced from PubChem (CID 63802039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).