[3,3-dimethyl-4-(4-methylsulfanylphenyl)-4-oxobutan-2-yl] (4-methylphenyl) sulfite

C20H24O4S2 — CID 20695859

IUPAC[3,3-dimethyl-4-(4-methylsulfanylphenyl)-4-oxobutan-2-yl] (4-methylphenyl) sulfite
SMILESCSc1ccc(C(=O)C(C)(C)C(C)OS(=O)Oc2ccc(C)cc2)cc1
InChIInChI=1S/C20H24O4S2/c1-14-6-10-17(11-7-14)24-26(22)23-15(2)20(3,4)19(21)16-8-12-18(25-5)13-9-16/h6-13,15H,1-5H3
InChIKeyFIHRDHOSWHNSPX-UHFFFAOYSA-N
MW392.54 g/mol
LogP4.99
Rot. Bonds8

About [3,3-dimethyl-4-(4-methylsulfanylphenyl)-4-oxobutan-2-yl] (4-methylphenyl) sulfite

[3,3-dimethyl-4-(4-methylsulfanylphenyl)-4-oxobutan-2-yl] (4-methylphenyl) sulfite (PubChem CID 20695859) has the molecular formula C20H24O4S2 and a molecular weight of 392.54 g/mol. Its IUPAC name is [3,3-dimethyl-4-(4-methylsulfanylphenyl)-4-oxobutan-2-yl] (4-methylphenyl) sulfite.

Molecular Properties

Compound Name[3,3-dimethyl-4-(4-methylsulfanylphenyl)-4-oxobutan-2-yl] (4-methylphenyl) sulfite
PubChem CID20695859
Molecular FormulaC20H24O4S2
Molecular Weight392.54 g/mol
Exact Mass392.11
IUPAC Name[3,3-dimethyl-4-(4-methylsulfanylphenyl)-4-oxobutan-2-yl] (4-methylphenyl) sulfite
SMILESCSc1ccc(C(=O)C(C)(C)C(C)OS(=O)Oc2ccc(C)cc2)cc1
InChIInChI=1S/C20H24O4S2/c1-14-6-10-17(11-7-14)24-26(22)23-15(2)20(3,4)19(21)16-8-12-18(25-5)13-9-16/h6-13,15H,1-5H3
InChIKeyFIHRDHOSWHNSPX-UHFFFAOYSA-N
XLogP4.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3,3-dimethyl-4-(4-methylsulfanylphenyl)-4-oxobutan-2-yl] (4-methylphenyl) sulfite?
The IUPAC name of [3,3-dimethyl-4-(4-methylsulfanylphenyl)-4-oxobutan-2-yl] (4-methylphenyl) sulfite (CID 20695859) is [3,3-dimethyl-4-(4-methylsulfanylphenyl)-4-oxobutan-2-yl] (4-methylphenyl) sulfite.
What is the SMILES notation for [3,3-dimethyl-4-(4-methylsulfanylphenyl)-4-oxobutan-2-yl] (4-methylphenyl) sulfite?
The canonical SMILES for [3,3-dimethyl-4-(4-methylsulfanylphenyl)-4-oxobutan-2-yl] (4-methylphenyl) sulfite is CSc1ccc(C(=O)C(C)(C)C(C)OS(=O)Oc2ccc(C)cc2)cc1.
What is the InChIKey of [3,3-dimethyl-4-(4-methylsulfanylphenyl)-4-oxobutan-2-yl] (4-methylphenyl) sulfite?
The InChIKey is FIHRDHOSWHNSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O4S2/c1-14-6-10-17(11-7-14)24-26(22)23-15(2)20(3,4)19(21)16-8-12-18(25-5)13-9-16/h6-13,15H,1-5H3.
What are the key properties of [3,3-dimethyl-4-(4-methylsulfanylphenyl)-4-oxobutan-2-yl] (4-methylphenyl) sulfite?
[3,3-dimethyl-4-(4-methylsulfanylphenyl)-4-oxobutan-2-yl] (4-methylphenyl) sulfite has a molecular weight of 392.54 g/mol, XLogP of 4.99, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-dimethyl-4-(4-methylsulfanylphenyl)-4-oxobutan-2-yl] (4-methylphenyl) sulfite is sourced from PubChem (CID 20695859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).