(2-acetyl-6-formyl-3-methylsulfanylphenyl) tert-butyl carbonate

C15H18O5S — CID 90274853

IUPAC(2-acetyl-6-formyl-3-methylsulfanylphenyl) tert-butyl carbonate
SMILESCSc1ccc(C=O)c(OC(=O)OC(C)(C)C)c1C(C)=O
InChIInChI=1S/C15H18O5S/c1-9(17)12-11(21-5)7-6-10(8-16)13(12)19-14(18)20-15(2,3)4/h6-8H,1-5H3
InChIKeyWWTGWAYTDVXCON-UHFFFAOYSA-N
MW310.37 g/mol
LogP3.74
Rot. Bonds4

About (2-acetyl-6-formyl-3-methylsulfanylphenyl) tert-butyl carbonate

(2-acetyl-6-formyl-3-methylsulfanylphenyl) tert-butyl carbonate (PubChem CID 90274853) has the molecular formula C15H18O5S and a molecular weight of 310.37 g/mol. Its IUPAC name is (2-acetyl-6-formyl-3-methylsulfanylphenyl) tert-butyl carbonate.

Molecular Properties

Compound Name(2-acetyl-6-formyl-3-methylsulfanylphenyl) tert-butyl carbonate
PubChem CID90274853
Molecular FormulaC15H18O5S
Molecular Weight310.37 g/mol
Exact Mass310.09
IUPAC Name(2-acetyl-6-formyl-3-methylsulfanylphenyl) tert-butyl carbonate
SMILESCSc1ccc(C=O)c(OC(=O)OC(C)(C)C)c1C(C)=O
InChIInChI=1S/C15H18O5S/c1-9(17)12-11(21-5)7-6-10(8-16)13(12)19-14(18)20-15(2,3)4/h6-8H,1-5H3
InChIKeyWWTGWAYTDVXCON-UHFFFAOYSA-N
XLogP3.74
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2-acetyl-6-formyl-3-methylsulfanylphenyl) tert-butyl carbonate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-acetyl-6-formyl-3-methylsulfanylphenyl) tert-butyl carbonate?
The IUPAC name of (2-acetyl-6-formyl-3-methylsulfanylphenyl) tert-butyl carbonate (CID 90274853) is (2-acetyl-6-formyl-3-methylsulfanylphenyl) tert-butyl carbonate.
What is the SMILES notation for (2-acetyl-6-formyl-3-methylsulfanylphenyl) tert-butyl carbonate?
The canonical SMILES for (2-acetyl-6-formyl-3-methylsulfanylphenyl) tert-butyl carbonate is CSc1ccc(C=O)c(OC(=O)OC(C)(C)C)c1C(C)=O.
What is the InChIKey of (2-acetyl-6-formyl-3-methylsulfanylphenyl) tert-butyl carbonate?
The InChIKey is WWTGWAYTDVXCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5S/c1-9(17)12-11(21-5)7-6-10(8-16)13(12)19-14(18)20-15(2,3)4/h6-8H,1-5H3.
What are the key properties of (2-acetyl-6-formyl-3-methylsulfanylphenyl) tert-butyl carbonate?
(2-acetyl-6-formyl-3-methylsulfanylphenyl) tert-butyl carbonate has a molecular weight of 310.37 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyl-6-formyl-3-methylsulfanylphenyl) tert-butyl carbonate is sourced from PubChem (CID 90274853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).