4,4,5,5-tetramethyl-2-(4-methylsulfanyl-2-phenylmethoxyphenyl)-1,3,2-dioxaborolane

C20H25BO3S — CID 166456071

IUPAC4,4,5,5-tetramethyl-2-(4-methylsulfanyl-2-phenylmethoxyphenyl)-1,3,2-dioxaborolane
SMILESCSc1ccc(B2OC(C)(C)C(C)(C)O2)c(OCc2ccccc2)c1
InChIInChI=1S/C20H25BO3S/c1-19(2)20(3,4)24-21(23-19)17-12-11-16(25-5)13-18(17)22-14-15-9-7-6-8-10-15/h6-13H,14H2,1-5H3
InChIKeyWVMGGIHBKSEATM-UHFFFAOYSA-N
MW356.30 g/mol
LogP4.29
Rot. Bonds5

About 4,4,5,5-tetramethyl-2-(4-methylsulfanyl-2-phenylmethoxyphenyl)-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-(4-methylsulfanyl-2-phenylmethoxyphenyl)-1,3,2-dioxaborolane (PubChem CID 166456071) has the molecular formula C20H25BO3S and a molecular weight of 356.30 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-(4-methylsulfanyl-2-phenylmethoxyphenyl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-(4-methylsulfanyl-2-phenylmethoxyphenyl)-1,3,2-dioxaborolane
PubChem CID166456071
Molecular FormulaC20H25BO3S
Molecular Weight356.30 g/mol
Exact Mass356.16
IUPAC Name4,4,5,5-tetramethyl-2-(4-methylsulfanyl-2-phenylmethoxyphenyl)-1,3,2-dioxaborolane
SMILESCSc1ccc(B2OC(C)(C)C(C)(C)O2)c(OCc2ccccc2)c1
InChIInChI=1S/C20H25BO3S/c1-19(2)20(3,4)24-21(23-19)17-12-11-16(25-5)13-18(17)22-14-15-9-7-6-8-10-15/h6-13H,14H2,1-5H3
InChIKeyWVMGGIHBKSEATM-UHFFFAOYSA-N
XLogP4.29
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,4,5,5-tetramethyl-2-(4-methyl-2-phenylmethoxyphenyl)-1,3,2-dioxaborolane
CID 138987086
4,4,5,5-tetramethyl-2-(2-methyl-4-phenylmethoxyphenyl)-1,3,2-dioxaborolane
CID 83137097
[3-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-pyrrolidin-1-ylmethanone
CID 146673295
4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]pyridine
CID 67417952
2-(2-fluoro-3-methyl-6-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164890927
2-(4-chloro-3-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 59846881
2-(5-tert-butyl-2-chloro-3-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164895231
2-(5-fluoro-3-phenylmethoxy-2-propan-2-yloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164896051
2-tert-butyl-4-methylsulfanyl-1-phenylmethoxybenzene
CID 126677080
2-[4-fluoro-2-(2-phenoxyethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 113267956
[(6Z)-6-[amino-(4-methylsulfanyl-2-phenylmethoxyphenyl)methylidene]cyclohexa-2,4-dien-1-ylidene]methanediamine
CID 174306822
2-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 166595085

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-(4-methylsulfanyl-2-phenylmethoxyphenyl)-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-(4-methylsulfanyl-2-phenylmethoxyphenyl)-1,3,2-dioxaborolane (CID 166456071) is 4,4,5,5-tetramethyl-2-(4-methylsulfanyl-2-phenylmethoxyphenyl)-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-(4-methylsulfanyl-2-phenylmethoxyphenyl)-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-(4-methylsulfanyl-2-phenylmethoxyphenyl)-1,3,2-dioxaborolane is CSc1ccc(B2OC(C)(C)C(C)(C)O2)c(OCc2ccccc2)c1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-(4-methylsulfanyl-2-phenylmethoxyphenyl)-1,3,2-dioxaborolane?
The InChIKey is WVMGGIHBKSEATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BO3S/c1-19(2)20(3,4)24-21(23-19)17-12-11-16(25-5)13-18(17)22-14-15-9-7-6-8-10-15/h6-13H,14H2,1-5H3.
What are the key properties of 4,4,5,5-tetramethyl-2-(4-methylsulfanyl-2-phenylmethoxyphenyl)-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-(4-methylsulfanyl-2-phenylmethoxyphenyl)-1,3,2-dioxaborolane has a molecular weight of 356.30 g/mol, XLogP of 4.29, 5 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-(4-methylsulfanyl-2-phenylmethoxyphenyl)-1,3,2-dioxaborolane is sourced from PubChem (CID 166456071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).