2-cyclohexylsulfanylbenzaldehyde

C13H16OS — CID 63801869

IUPAC2-cyclohexylsulfanylbenzaldehyde
SMILESO=Cc1ccccc1SC1CCCCC1
InChIInChI=1S/C13H16OS/c14-10-11-6-4-5-9-13(11)15-12-7-2-1-3-8-12/h4-6,9-10,12H,1-3,7-8H2
InChIKeyZCQFZJLUZCLFQW-UHFFFAOYSA-N
MW220.34 g/mol
LogP3.92
Rot. Bonds3

About 2-cyclohexylsulfanylbenzaldehyde

2-cyclohexylsulfanylbenzaldehyde (PubChem CID 63801869) has the molecular formula C13H16OS and a molecular weight of 220.34 g/mol. Its IUPAC name is 2-cyclohexylsulfanylbenzaldehyde.

Molecular Properties

Compound Name2-cyclohexylsulfanylbenzaldehyde
PubChem CID63801869
Molecular FormulaC13H16OS
Molecular Weight220.34 g/mol
Exact Mass220.09
IUPAC Name2-cyclohexylsulfanylbenzaldehyde
SMILESO=Cc1ccccc1SC1CCCCC1
InChIInChI=1S/C13H16OS/c14-10-11-6-4-5-9-13(11)15-12-7-2-1-3-8-12/h4-6,9-10,12H,1-3,7-8H2
InChIKeyZCQFZJLUZCLFQW-UHFFFAOYSA-N
XLogP3.92
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 53.92
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-cyclohexylsulfanylbenzaldehyde?
The IUPAC name of 2-cyclohexylsulfanylbenzaldehyde (CID 63801869) is 2-cyclohexylsulfanylbenzaldehyde.
What is the SMILES notation for 2-cyclohexylsulfanylbenzaldehyde?
The canonical SMILES for 2-cyclohexylsulfanylbenzaldehyde is O=Cc1ccccc1SC1CCCCC1.
What is the InChIKey of 2-cyclohexylsulfanylbenzaldehyde?
The InChIKey is ZCQFZJLUZCLFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16OS/c14-10-11-6-4-5-9-13(11)15-12-7-2-1-3-8-12/h4-6,9-10,12H,1-3,7-8H2.
What are the key properties of 2-cyclohexylsulfanylbenzaldehyde?
2-cyclohexylsulfanylbenzaldehyde has a molecular weight of 220.34 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylsulfanylbenzaldehyde is sourced from PubChem (CID 63801869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).