4,4,5,5-tetramethyl-2-[3-[2-methyl-4-(3-methylsulfanylpropoxy)phenyl]phenyl]-1,3,2-dioxaborolane

C23H31BO3S — CID 144792014

IUPAC4,4,5,5-tetramethyl-2-[3-[2-methyl-4-(3-methylsulfanylpropoxy)phenyl]phenyl]-1,3,2-dioxaborolane
SMILESCSCCCOc1ccc(-c2cccc(B3OC(C)(C)C(C)(C)O3)c2)c(C)c1
InChIInChI=1S/C23H31BO3S/c1-17-15-20(25-13-8-14-28-6)11-12-21(17)18-9-7-10-19(16-18)24-26-22(2,3)23(4,5)27-24/h7,9-12,15-16H,8,13-14H2,1-6H3
InChIKeyKHEOLJHTHMAWAG-UHFFFAOYSA-N
MW398.38 g/mol
LogP5.09
Rot. Bonds7

About 4,4,5,5-tetramethyl-2-[3-[2-methyl-4-(3-methylsulfanylpropoxy)phenyl]phenyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[3-[2-methyl-4-(3-methylsulfanylpropoxy)phenyl]phenyl]-1,3,2-dioxaborolane (PubChem CID 144792014) has the molecular formula C23H31BO3S and a molecular weight of 398.38 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[3-[2-methyl-4-(3-methylsulfanylpropoxy)phenyl]phenyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[3-[2-methyl-4-(3-methylsulfanylpropoxy)phenyl]phenyl]-1,3,2-dioxaborolane
PubChem CID144792014
Molecular FormulaC23H31BO3S
Molecular Weight398.38 g/mol
Exact Mass398.21
IUPAC Name4,4,5,5-tetramethyl-2-[3-[2-methyl-4-(3-methylsulfanylpropoxy)phenyl]phenyl]-1,3,2-dioxaborolane
SMILESCSCCCOc1ccc(-c2cccc(B3OC(C)(C)C(C)(C)O3)c2)c(C)c1
InChIInChI=1S/C23H31BO3S/c1-17-15-20(25-13-8-14-28-6)11-12-21(17)18-9-7-10-19(16-18)24-26-22(2,3)23(4,5)27-24/h7,9-12,15-16H,8,13-14H2,1-6H3
InChIKeyKHEOLJHTHMAWAG-UHFFFAOYSA-N
XLogP5.09
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.38
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,4,5,5-tetramethyl-2-[3-(4-phenylnaphthalen-1-yl)phenyl]-1,3,2-dioxaborolane
CID 162429693
4,4,5,5-tetramethyl-2-[3-(2-phenylphenyl)phenyl]-1,3,2-dioxaborolane
CID 142728939
2-(3-ethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 79661720
1-bromo-3-(3-methoxypropoxy)benzene;2-[3-(3-methoxypropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 67176153
2-[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 113249624
2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethylcarbamic acid
CID 141435206
4,4,5,5-tetramethyl-2-[3-[3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]-1,3,2-dioxaborolane
CID 123477261
5-ethoxy-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
CID 66634797
4,4,5,5-tetramethyl-2-[3-(methylsulfanylmethyl)phenyl]-1,3,2-dioxaborolane
CID 54595580
4,4,5,5-tetramethyl-2-[3-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl]-1,3,2-dioxaborolane
CID 58151419
4,4,5,5-tetramethyl-2-(3-naphthalen-2-ylphenyl)-1,3,2-dioxaborolane
CID 164886110
4-(6-chlorohexoxy)-2-methyl-1-phenylbenzene
CID 21281407

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[3-[2-methyl-4-(3-methylsulfanylpropoxy)phenyl]phenyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[3-[2-methyl-4-(3-methylsulfanylpropoxy)phenyl]phenyl]-1,3,2-dioxaborolane (CID 144792014) is 4,4,5,5-tetramethyl-2-[3-[2-methyl-4-(3-methylsulfanylpropoxy)phenyl]phenyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[3-[2-methyl-4-(3-methylsulfanylpropoxy)phenyl]phenyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[3-[2-methyl-4-(3-methylsulfanylpropoxy)phenyl]phenyl]-1,3,2-dioxaborolane is CSCCCOc1ccc(-c2cccc(B3OC(C)(C)C(C)(C)O3)c2)c(C)c1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[3-[2-methyl-4-(3-methylsulfanylpropoxy)phenyl]phenyl]-1,3,2-dioxaborolane?
The InChIKey is KHEOLJHTHMAWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31BO3S/c1-17-15-20(25-13-8-14-28-6)11-12-21(17)18-9-7-10-19(16-18)24-26-22(2,3)23(4,5)27-24/h7,9-12,15-16H,8,13-14H2,1-6H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[3-[2-methyl-4-(3-methylsulfanylpropoxy)phenyl]phenyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[3-[2-methyl-4-(3-methylsulfanylpropoxy)phenyl]phenyl]-1,3,2-dioxaborolane has a molecular weight of 398.38 g/mol, XLogP of 5.09, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[3-[2-methyl-4-(3-methylsulfanylpropoxy)phenyl]phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 144792014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).