2-[4-[2-(3-methoxyphenyl)sulfanylethoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C21H27BO4S — CID 113249715

IUPAC2-[4-[2-(3-methoxyphenyl)sulfanylethoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOc1cccc(SCCOc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c1
InChIInChI=1S/C21H27BO4S/c1-20(2)21(3,4)26-22(25-20)16-9-11-17(12-10-16)24-13-14-27-19-8-6-7-18(15-19)23-5/h6-12,15H,13-14H2,1-5H3
InChIKeyVWYZBYDCFHOCLI-UHFFFAOYSA-N
MW386.32 g/mol
LogP4.17
Rot. Bonds7

About 2-[4-[2-(3-methoxyphenyl)sulfanylethoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[4-[2-(3-methoxyphenyl)sulfanylethoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 113249715) has the molecular formula C21H27BO4S and a molecular weight of 386.32 g/mol. Its IUPAC name is 2-[4-[2-(3-methoxyphenyl)sulfanylethoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[4-[2-(3-methoxyphenyl)sulfanylethoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID113249715
Molecular FormulaC21H27BO4S
Molecular Weight386.32 g/mol
Exact Mass386.17
IUPAC Name2-[4-[2-(3-methoxyphenyl)sulfanylethoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOc1cccc(SCCOc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c1
InChIInChI=1S/C21H27BO4S/c1-20(2)21(3,4)26-22(25-20)16-9-11-17(12-10-16)24-13-14-27-19-8-6-7-18(15-19)23-5/h6-12,15H,13-14H2,1-5H3
InChIKeyVWYZBYDCFHOCLI-UHFFFAOYSA-N
XLogP4.17
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.32
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 113249624
2-[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 113249640
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butan-1-amine
CID 58473538
4,4,5,5-tetramethyl-2-(4-octoxyphenyl)-1,3,2-dioxaborolane
CID 130161708
2-(3-methoxyphenyl)sulfanylethanol
CID 2759720
4,4,5,5-tetramethyl-2-[4-[2-(1-phenylethoxy)ethoxy]phenyl]-1,3,2-dioxaborolane
CID 113249657
ethane;2-methoxy-N-methyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]ethanamine
CID 145410141
2-[4-(2-methoxy-2-methylpropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 169243364
4,4,5,5-tetramethyl-2-[4-(3-phenylprop-2-ynoxy)phenyl]-1,3,2-dioxaborolane
CID 123303449
4,4,5,5-tetramethyl-2-[4-[(3-nitrophenyl)methoxy]phenyl]-1,3,2-dioxaborolane
CID 165390886
2-[4-[2-(2,5-difluorophenoxy)ethoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 113249696
2-(3-ethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 79661720

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3-methoxyphenyl)sulfanylethoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[4-[2-(3-methoxyphenyl)sulfanylethoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 113249715) is 2-[4-[2-(3-methoxyphenyl)sulfanylethoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[4-[2-(3-methoxyphenyl)sulfanylethoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[4-[2-(3-methoxyphenyl)sulfanylethoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is COc1cccc(SCCOc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c1.
What is the InChIKey of 2-[4-[2-(3-methoxyphenyl)sulfanylethoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is VWYZBYDCFHOCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BO4S/c1-20(2)21(3,4)26-22(25-20)16-9-11-17(12-10-16)24-13-14-27-19-8-6-7-18(15-19)23-5/h6-12,15H,13-14H2,1-5H3.
What are the key properties of 2-[4-[2-(3-methoxyphenyl)sulfanylethoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[4-[2-(3-methoxyphenyl)sulfanylethoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 386.32 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3-methoxyphenyl)sulfanylethoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 113249715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).