4-[2,2-dimethoxy-2-(4-methylsulfanylphenyl)acetyl]thiobenzaldehyde

C18H18O3S2 — CID 59707975

IUPAC4-[2,2-dimethoxy-2-(4-methylsulfanylphenyl)acetyl]thiobenzaldehyde
SMILESCOC(OC)(C(=O)c1ccc(C=S)cc1)c1ccc(SC)cc1
InChIInChI=1S/C18H18O3S2/c1-20-18(21-2,15-8-10-16(23-3)11-9-15)17(19)14-6-4-13(12-22)5-7-14/h4-12H,1-3H3
InChIKeyRDBYFDLIBIJHHJ-UHFFFAOYSA-N
MW346.47 g/mol
LogP4.08
Rot. Bonds7

About 4-[2,2-dimethoxy-2-(4-methylsulfanylphenyl)acetyl]thiobenzaldehyde

4-[2,2-dimethoxy-2-(4-methylsulfanylphenyl)acetyl]thiobenzaldehyde (PubChem CID 59707975) has the molecular formula C18H18O3S2 and a molecular weight of 346.47 g/mol. Its IUPAC name is 4-[2,2-dimethoxy-2-(4-methylsulfanylphenyl)acetyl]thiobenzaldehyde.

Molecular Properties

Compound Name4-[2,2-dimethoxy-2-(4-methylsulfanylphenyl)acetyl]thiobenzaldehyde
PubChem CID59707975
Molecular FormulaC18H18O3S2
Molecular Weight346.47 g/mol
Exact Mass346.07
IUPAC Name4-[2,2-dimethoxy-2-(4-methylsulfanylphenyl)acetyl]thiobenzaldehyde
SMILESCOC(OC)(C(=O)c1ccc(C=S)cc1)c1ccc(SC)cc1
InChIInChI=1S/C18H18O3S2/c1-20-18(21-2,15-8-10-16(23-3)11-9-15)17(19)14-6-4-13(12-22)5-7-14/h4-12H,1-3H3
InChIKeyRDBYFDLIBIJHHJ-UHFFFAOYSA-N
XLogP4.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2,2-dimethoxy-2-(4-methylsulfanylphenyl)acetyl]thiobenzaldehyde?
The IUPAC name of 4-[2,2-dimethoxy-2-(4-methylsulfanylphenyl)acetyl]thiobenzaldehyde (CID 59707975) is 4-[2,2-dimethoxy-2-(4-methylsulfanylphenyl)acetyl]thiobenzaldehyde.
What is the SMILES notation for 4-[2,2-dimethoxy-2-(4-methylsulfanylphenyl)acetyl]thiobenzaldehyde?
The canonical SMILES for 4-[2,2-dimethoxy-2-(4-methylsulfanylphenyl)acetyl]thiobenzaldehyde is COC(OC)(C(=O)c1ccc(C=S)cc1)c1ccc(SC)cc1.
What is the InChIKey of 4-[2,2-dimethoxy-2-(4-methylsulfanylphenyl)acetyl]thiobenzaldehyde?
The InChIKey is RDBYFDLIBIJHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3S2/c1-20-18(21-2,15-8-10-16(23-3)11-9-15)17(19)14-6-4-13(12-22)5-7-14/h4-12H,1-3H3.
What are the key properties of 4-[2,2-dimethoxy-2-(4-methylsulfanylphenyl)acetyl]thiobenzaldehyde?
4-[2,2-dimethoxy-2-(4-methylsulfanylphenyl)acetyl]thiobenzaldehyde has a molecular weight of 346.47 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-dimethoxy-2-(4-methylsulfanylphenyl)acetyl]thiobenzaldehyde is sourced from PubChem (CID 59707975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).