3-(cyclohexylmethylsulfanyl)-5-deuteriobenzaldehyde

C14H18OS — CID 87281250

IUPAC3-(cyclohexylmethylsulfanyl)-5-deuteriobenzaldehyde
SMILES[2H]c1cc(C=O)cc(SCC2CCCCC2)c1
InChIInChI=1S/C14H18OS/c15-10-13-7-4-8-14(9-13)16-11-12-5-2-1-3-6-12/h4,7-10,12H,1-3,5-6,11H2/i4D
InChIKeyMWLOCSKFHWPMBO-QYKNYGDISA-N
MW235.37 g/mol
LogP4.17
Rot. Bonds4

About 3-(cyclohexylmethylsulfanyl)-5-deuteriobenzaldehyde

3-(cyclohexylmethylsulfanyl)-5-deuteriobenzaldehyde (PubChem CID 87281250) has the molecular formula C14H18OS and a molecular weight of 235.37 g/mol. Its IUPAC name is 3-(cyclohexylmethylsulfanyl)-5-deuteriobenzaldehyde.

Molecular Properties

Compound Name3-(cyclohexylmethylsulfanyl)-5-deuteriobenzaldehyde
PubChem CID87281250
Molecular FormulaC14H18OS
Molecular Weight235.37 g/mol
Exact Mass235.11
IUPAC Name3-(cyclohexylmethylsulfanyl)-5-deuteriobenzaldehyde
SMILES[2H]c1cc(C=O)cc(SCC2CCCCC2)c1
InChIInChI=1S/C14H18OS/c15-10-13-7-4-8-14(9-13)16-11-12-5-2-1-3-6-12/h4,7-10,12H,1-3,5-6,11H2/i4D
InChIKeyMWLOCSKFHWPMBO-QYKNYGDISA-N
XLogP4.17
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.37
LogP ≤ 54.17
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 3-(cyclohexylmethylsulfanyl)-5-deuteriobenzaldehyde?
The IUPAC name of 3-(cyclohexylmethylsulfanyl)-5-deuteriobenzaldehyde (CID 87281250) is 3-(cyclohexylmethylsulfanyl)-5-deuteriobenzaldehyde.
What is the SMILES notation for 3-(cyclohexylmethylsulfanyl)-5-deuteriobenzaldehyde?
The canonical SMILES for 3-(cyclohexylmethylsulfanyl)-5-deuteriobenzaldehyde is [2H]c1cc(C=O)cc(SCC2CCCCC2)c1.
What is the InChIKey of 3-(cyclohexylmethylsulfanyl)-5-deuteriobenzaldehyde?
The InChIKey is MWLOCSKFHWPMBO-QYKNYGDISA-N. The full InChI is InChI=1S/C14H18OS/c15-10-13-7-4-8-14(9-13)16-11-12-5-2-1-3-6-12/h4,7-10,12H,1-3,5-6,11H2/i4D.
What are the key properties of 3-(cyclohexylmethylsulfanyl)-5-deuteriobenzaldehyde?
3-(cyclohexylmethylsulfanyl)-5-deuteriobenzaldehyde has a molecular weight of 235.37 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylmethylsulfanyl)-5-deuteriobenzaldehyde is sourced from PubChem (CID 87281250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).