4-methoxy-2,5-dimethyl-6-phenylsulfanyloxane-3-carbaldehyde

C15H20O3S — CID 18729290

IUPAC4-methoxy-2,5-dimethyl-6-phenylsulfanyloxane-3-carbaldehyde
SMILESCOC1C(C)C(Sc2ccccc2)OC(C)C1C=O
InChIInChI=1S/C15H20O3S/c1-10-14(17-3)13(9-16)11(2)18-15(10)19-12-7-5-4-6-8-12/h4-11,13-15H,1-3H3
InChIKeyBAPNSWGUBODNQS-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.99
Rot. Bonds4

About 4-methoxy-2,5-dimethyl-6-phenylsulfanyloxane-3-carbaldehyde

4-methoxy-2,5-dimethyl-6-phenylsulfanyloxane-3-carbaldehyde (PubChem CID 18729290) has the molecular formula C15H20O3S and a molecular weight of 280.39 g/mol. Its IUPAC name is 4-methoxy-2,5-dimethyl-6-phenylsulfanyloxane-3-carbaldehyde.

Molecular Properties

Compound Name4-methoxy-2,5-dimethyl-6-phenylsulfanyloxane-3-carbaldehyde
PubChem CID18729290
Molecular FormulaC15H20O3S
Molecular Weight280.39 g/mol
Exact Mass280.11
IUPAC Name4-methoxy-2,5-dimethyl-6-phenylsulfanyloxane-3-carbaldehyde
SMILESCOC1C(C)C(Sc2ccccc2)OC(C)C1C=O
InChIInChI=1S/C15H20O3S/c1-10-14(17-3)13(9-16)11(2)18-15(10)19-12-7-5-4-6-8-12/h4-11,13-15H,1-3H3
InChIKeyBAPNSWGUBODNQS-UHFFFAOYSA-N
XLogP2.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,5-Dimethoxy-2,2-dimethyl-6-(4-tolyl-thio)hexanal
CID 21606405
2-Fluoro-4-methoxy-5,6-dimethyl-3-phenylsulfanyloxane
CID 18729283
6-Fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxane-3-carbaldehyde
CID 18729299
1-[(1S,2R)-3-methoxy-2-phenylsulfanylcyclohex-3-en-1-yl]ethanone
CID 12308504
4,6-Dimethoxy-7-(4-tolylthio)heptan-2-one
CID 15811974
1-(4-Methoxy-3-phenylsulfanylcyclohex-3-en-1-yl)ethanone
CID 85868076
(2R,3R,5S,6R)-3,5-dimethyl-6-phenylsulfanyloxane-2-carbaldehyde
CID 102089669
5-Cyclohexyl-4-methoxy-5-phenylsulfanylpentan-2-one
CID 134874870
6-Cyclohexyl-5-methoxy-6-phenylsulfanylhexan-3-one
CID 134874912
5-Cyclohexyl-4-methoxy-3-methyl-5-phenylsulfanylpentan-2-one
CID 134874913
6-Cyclohexyl-5-methoxy-4-methyl-6-phenylsulfanylhexan-3-one
CID 134874957
4-Methoxy-1-methyl-3-phenylsulfanylcyclohex-3-ene-1-carbaldehyde
CID 134979362

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2,5-dimethyl-6-phenylsulfanyloxane-3-carbaldehyde?
The IUPAC name of 4-methoxy-2,5-dimethyl-6-phenylsulfanyloxane-3-carbaldehyde (CID 18729290) is 4-methoxy-2,5-dimethyl-6-phenylsulfanyloxane-3-carbaldehyde.
What is the SMILES notation for 4-methoxy-2,5-dimethyl-6-phenylsulfanyloxane-3-carbaldehyde?
The canonical SMILES for 4-methoxy-2,5-dimethyl-6-phenylsulfanyloxane-3-carbaldehyde is COC1C(C)C(Sc2ccccc2)OC(C)C1C=O.
What is the InChIKey of 4-methoxy-2,5-dimethyl-6-phenylsulfanyloxane-3-carbaldehyde?
The InChIKey is BAPNSWGUBODNQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3S/c1-10-14(17-3)13(9-16)11(2)18-15(10)19-12-7-5-4-6-8-12/h4-11,13-15H,1-3H3.
What are the key properties of 4-methoxy-2,5-dimethyl-6-phenylsulfanyloxane-3-carbaldehyde?
4-methoxy-2,5-dimethyl-6-phenylsulfanyloxane-3-carbaldehyde has a molecular weight of 280.39 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2,5-dimethyl-6-phenylsulfanyloxane-3-carbaldehyde is sourced from PubChem (CID 18729290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).