4-[bis(cyclohexylsulfanyl)methyl]benzaldehyde

C20H28OS2 — CID 134929528

IUPAC4-[bis(cyclohexylsulfanyl)methyl]benzaldehyde
SMILESO=Cc1ccc(C(SC2CCCCC2)SC2CCCCC2)cc1
InChIInChI=1S/C20H28OS2/c21-15-16-11-13-17(14-12-16)20(22-18-7-3-1-4-8-18)23-19-9-5-2-6-10-19/h11-15,18-20H,1-10H2
InChIKeyRVKMXNXZCGYIEQ-UHFFFAOYSA-N
MW348.58 g/mol
LogP6.63
Rot. Bonds6

About 4-[bis(cyclohexylsulfanyl)methyl]benzaldehyde

4-[bis(cyclohexylsulfanyl)methyl]benzaldehyde (PubChem CID 134929528) has the molecular formula C20H28OS2 and a molecular weight of 348.58 g/mol. Its IUPAC name is 4-[bis(cyclohexylsulfanyl)methyl]benzaldehyde.

Molecular Properties

Compound Name4-[bis(cyclohexylsulfanyl)methyl]benzaldehyde
PubChem CID134929528
Molecular FormulaC20H28OS2
Molecular Weight348.58 g/mol
Exact Mass348.16
IUPAC Name4-[bis(cyclohexylsulfanyl)methyl]benzaldehyde
SMILESO=Cc1ccc(C(SC2CCCCC2)SC2CCCCC2)cc1
InChIInChI=1S/C20H28OS2/c21-15-16-11-13-17(14-12-16)20(22-18-7-3-1-4-8-18)23-19-9-5-2-6-10-19/h11-15,18-20H,1-10H2
InChIKeyRVKMXNXZCGYIEQ-UHFFFAOYSA-N
XLogP6.63
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.58
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-[bis(cyclohexylsulfanyl)methyl]benzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-cycloheptylbenzaldehyde
CID 21484445
4-cyclooctylbenzaldehyde
CID 12923818
3-chloro-4-cyclohexylsulfanylbenzaldehyde
CID 81159217
4-(1-cyclopentyl-2,2-difluoroethyl)benzaldehyde
CID 115042518
4-(1-cyclopropyl-2-fluoroethyl)benzaldehyde
CID 115019023
4-[(E)-2-cyclopentylethenyl]benzaldehyde
CID 58749933
4-cyclopentyloxybenzaldehyde
CID 3152724
4-(2-hydroxycyclopentyl)oxybenzaldehyde
CID 60886464
4-[(1R,2R)-2-hydroxycyclopentyl]oxybenzaldehyde
CID 87176687
4-tricyclohexylstannyloxybenzaldehyde
CID 139239197
4-propan-2-ylbenzaldehyde
CID 326
[cyclopentylsulfanyl(phenyl)methyl]benzene
CID 66910804

Frequently Asked Questions

What is the IUPAC name of 4-[bis(cyclohexylsulfanyl)methyl]benzaldehyde?
The IUPAC name of 4-[bis(cyclohexylsulfanyl)methyl]benzaldehyde (CID 134929528) is 4-[bis(cyclohexylsulfanyl)methyl]benzaldehyde.
What is the SMILES notation for 4-[bis(cyclohexylsulfanyl)methyl]benzaldehyde?
The canonical SMILES for 4-[bis(cyclohexylsulfanyl)methyl]benzaldehyde is O=Cc1ccc(C(SC2CCCCC2)SC2CCCCC2)cc1.
What is the InChIKey of 4-[bis(cyclohexylsulfanyl)methyl]benzaldehyde?
The InChIKey is RVKMXNXZCGYIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28OS2/c21-15-16-11-13-17(14-12-16)20(22-18-7-3-1-4-8-18)23-19-9-5-2-6-10-19/h11-15,18-20H,1-10H2.
What are the key properties of 4-[bis(cyclohexylsulfanyl)methyl]benzaldehyde?
4-[bis(cyclohexylsulfanyl)methyl]benzaldehyde has a molecular weight of 348.58 g/mol, XLogP of 6.63, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(cyclohexylsulfanyl)methyl]benzaldehyde is sourced from PubChem (CID 134929528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).