4-methoxy-1-methyl-3-phenylsulfanylcyclohex-3-ene-1-carbaldehyde

C15H18O2S — CID 134979362

IUPAC4-methoxy-1-methyl-3-phenylsulfanylcyclohex-3-ene-1-carbaldehyde
SMILESCOC1=C(Sc2ccccc2)CC(C)(C=O)CC1
InChIInChI=1S/C15H18O2S/c1-15(11-16)9-8-13(17-2)14(10-15)18-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3
InChIKeyNYZQIPLKXYWSJD-UHFFFAOYSA-N
MW262.37 g/mol
LogP4.03
Rot. Bonds4

About 4-methoxy-1-methyl-3-phenylsulfanylcyclohex-3-ene-1-carbaldehyde

4-methoxy-1-methyl-3-phenylsulfanylcyclohex-3-ene-1-carbaldehyde (PubChem CID 134979362) has the molecular formula C15H18O2S and a molecular weight of 262.37 g/mol. Its IUPAC name is 4-methoxy-1-methyl-3-phenylsulfanylcyclohex-3-ene-1-carbaldehyde.

Molecular Properties

Compound Name4-methoxy-1-methyl-3-phenylsulfanylcyclohex-3-ene-1-carbaldehyde
PubChem CID134979362
Molecular FormulaC15H18O2S
Molecular Weight262.37 g/mol
Exact Mass262.10
IUPAC Name4-methoxy-1-methyl-3-phenylsulfanylcyclohex-3-ene-1-carbaldehyde
SMILESCOC1=C(Sc2ccccc2)CC(C)(C=O)CC1
InChIInChI=1S/C15H18O2S/c1-15(11-16)9-8-13(17-2)14(10-15)18-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3
InChIKeyNYZQIPLKXYWSJD-UHFFFAOYSA-N
XLogP4.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 4-methoxy-1-methyl-3-phenylsulfanylcyclohex-3-ene-1-carbaldehyde 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

3-Hydroxy-5,5-dimethyl-2-(phenylthio)cyclohex-2-en-1-one
CID 2729649
1-(3-Methoxy-4-phenylsulfanylcyclohex-3-en-1-yl)ethanone
CID 12291786
3-Methoxy-1-methyl-4-phenylsulfanylcyclohex-3-ene-1-carbaldehyde
CID 12291788
1-[(1S,2R)-3-methoxy-2-phenylsulfanylcyclohex-3-en-1-yl]ethanone
CID 12308504
1-(4-Methoxy-3-phenylsulfanylcyclohex-3-en-1-yl)ethanone
CID 85868076
(1R)-1,3-dimethyl-2-oxo-4-phenylsulfanylcyclohex-3-ene-1-carbaldehyde
CID 102037621
(5-Formyl-5-methyl-2-phenylsulfanylcyclohexen-1-yl) acetate
CID 134936062
(4-Formyl-4-methyl-2-phenylsulfanylcyclohexen-1-yl) acetate
CID 134980825
Methyl 1-methyl-2-phenylsulfanylcyclohex-3-ene-1-carboxylate
CID 329219
1-(4-Phenylsulfanyloxan-4-yl)but-3-en-1-one
CID 11043581
4-Methoxy-2,5-dimethyl-6-phenylsulfanyloxane-3-carbaldehyde
CID 18729290
Methyl 2,2-dimethyl-5-oxo-5-phenylsulfanylpentanoate
CID 57307811

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-methyl-3-phenylsulfanylcyclohex-3-ene-1-carbaldehyde?
The IUPAC name of 4-methoxy-1-methyl-3-phenylsulfanylcyclohex-3-ene-1-carbaldehyde (CID 134979362) is 4-methoxy-1-methyl-3-phenylsulfanylcyclohex-3-ene-1-carbaldehyde.
What is the SMILES notation for 4-methoxy-1-methyl-3-phenylsulfanylcyclohex-3-ene-1-carbaldehyde?
The canonical SMILES for 4-methoxy-1-methyl-3-phenylsulfanylcyclohex-3-ene-1-carbaldehyde is COC1=C(Sc2ccccc2)CC(C)(C=O)CC1.
What is the InChIKey of 4-methoxy-1-methyl-3-phenylsulfanylcyclohex-3-ene-1-carbaldehyde?
The InChIKey is NYZQIPLKXYWSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O2S/c1-15(11-16)9-8-13(17-2)14(10-15)18-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3.
What are the key properties of 4-methoxy-1-methyl-3-phenylsulfanylcyclohex-3-ene-1-carbaldehyde?
4-methoxy-1-methyl-3-phenylsulfanylcyclohex-3-ene-1-carbaldehyde has a molecular weight of 262.37 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-methyl-3-phenylsulfanylcyclohex-3-ene-1-carbaldehyde is sourced from PubChem (CID 134979362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).