3-(3,4-dimethylcyclohexyl)sulfanylbenzaldehyde

C15H20OS — CID 66355773

IUPAC3-(3,4-dimethylcyclohexyl)sulfanylbenzaldehyde
SMILESCC1CCC(Sc2cccc(C=O)c2)CC1C
InChIInChI=1S/C15H20OS/c1-11-6-7-15(8-12(11)2)17-14-5-3-4-13(9-14)10-16/h3-5,9-12,15H,6-8H2,1-2H3
InChIKeyHVHKZMLSEMEWJT-UHFFFAOYSA-N
MW248.39 g/mol
LogP4.42
Rot. Bonds3

About 3-(3,4-dimethylcyclohexyl)sulfanylbenzaldehyde

3-(3,4-dimethylcyclohexyl)sulfanylbenzaldehyde (PubChem CID 66355773) has the molecular formula C15H20OS and a molecular weight of 248.39 g/mol. Its IUPAC name is 3-(3,4-dimethylcyclohexyl)sulfanylbenzaldehyde.

Molecular Properties

Compound Name3-(3,4-dimethylcyclohexyl)sulfanylbenzaldehyde
PubChem CID66355773
Molecular FormulaC15H20OS
Molecular Weight248.39 g/mol
Exact Mass248.12
IUPAC Name3-(3,4-dimethylcyclohexyl)sulfanylbenzaldehyde
SMILESCC1CCC(Sc2cccc(C=O)c2)CC1C
InChIInChI=1S/C15H20OS/c1-11-6-7-15(8-12(11)2)17-14-5-3-4-13(9-14)10-16/h3-5,9-12,15H,6-8H2,1-2H3
InChIKeyHVHKZMLSEMEWJT-UHFFFAOYSA-N
XLogP4.42
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 54.42
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-(3,4-dimethylcyclohexyl)sulfanylbenzaldehyde?
The IUPAC name of 3-(3,4-dimethylcyclohexyl)sulfanylbenzaldehyde (CID 66355773) is 3-(3,4-dimethylcyclohexyl)sulfanylbenzaldehyde.
What is the SMILES notation for 3-(3,4-dimethylcyclohexyl)sulfanylbenzaldehyde?
The canonical SMILES for 3-(3,4-dimethylcyclohexyl)sulfanylbenzaldehyde is CC1CCC(Sc2cccc(C=O)c2)CC1C.
What is the InChIKey of 3-(3,4-dimethylcyclohexyl)sulfanylbenzaldehyde?
The InChIKey is HVHKZMLSEMEWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20OS/c1-11-6-7-15(8-12(11)2)17-14-5-3-4-13(9-14)10-16/h3-5,9-12,15H,6-8H2,1-2H3.
What are the key properties of 3-(3,4-dimethylcyclohexyl)sulfanylbenzaldehyde?
3-(3,4-dimethylcyclohexyl)sulfanylbenzaldehyde has a molecular weight of 248.39 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylcyclohexyl)sulfanylbenzaldehyde is sourced from PubChem (CID 66355773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).