1-(4-methylsulfanylphenyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-one

C22H27BO3S — CID 163503565

IUPAC1-(4-methylsulfanylphenyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-one
SMILESCSc1ccc(CC(=O)Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1
InChIInChI=1S/C22H27BO3S/c1-21(2)22(3,4)26-23(25-21)18-10-6-16(7-11-18)14-19(24)15-17-8-12-20(27-5)13-9-17/h6-13H,14-15H2,1-5H3
InChIKeyRIGDLDGZQNKQJV-UHFFFAOYSA-N
MW382.33 g/mol
LogP4.06
Rot. Bonds6

About 1-(4-methylsulfanylphenyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-one

1-(4-methylsulfanylphenyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-one (PubChem CID 163503565) has the molecular formula C22H27BO3S and a molecular weight of 382.33 g/mol. Its IUPAC name is 1-(4-methylsulfanylphenyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-(4-methylsulfanylphenyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-one
PubChem CID163503565
Molecular FormulaC22H27BO3S
Molecular Weight382.33 g/mol
Exact Mass382.18
IUPAC Name1-(4-methylsulfanylphenyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-one
SMILESCSc1ccc(CC(=O)Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1
InChIInChI=1S/C22H27BO3S/c1-21(2)22(3,4)26-23(25-21)18-10-6-16(7-11-18)14-19(24)15-17-8-12-20(27-5)13-9-17/h6-13H,14-15H2,1-5H3
InChIKeyRIGDLDGZQNKQJV-UHFFFAOYSA-N
XLogP4.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.33
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfanylphenyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-one?
The IUPAC name of 1-(4-methylsulfanylphenyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-one (CID 163503565) is 1-(4-methylsulfanylphenyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-one.
What is the SMILES notation for 1-(4-methylsulfanylphenyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-one?
The canonical SMILES for 1-(4-methylsulfanylphenyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-one is CSc1ccc(CC(=O)Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1.
What is the InChIKey of 1-(4-methylsulfanylphenyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-one?
The InChIKey is RIGDLDGZQNKQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BO3S/c1-21(2)22(3,4)26-23(25-21)18-10-6-16(7-11-18)14-19(24)15-17-8-12-20(27-5)13-9-17/h6-13H,14-15H2,1-5H3.
What are the key properties of 1-(4-methylsulfanylphenyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-one?
1-(4-methylsulfanylphenyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-one has a molecular weight of 382.33 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfanylphenyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-one is sourced from PubChem (CID 163503565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).