2-[4-[(2,4-dimethylphenyl)sulfanylmethyl]-3-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C21H26BFO2S — CID 113249717

IUPAC2-[4-[(2,4-dimethylphenyl)sulfanylmethyl]-3-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCc1ccc(SCc2ccc(B3OC(C)(C)C(C)(C)O3)cc2F)c(C)c1
InChIInChI=1S/C21H26BFO2S/c1-14-7-10-19(15(2)11-14)26-13-16-8-9-17(12-18(16)23)22-24-20(3,4)21(5,6)25-22/h7-12H,13H2,1-6H3
InChIKeyRXJUQHSWWLYGIW-UHFFFAOYSA-N
MW372.31 g/mol
LogP5.03
Rot. Bonds4

About 2-[4-[(2,4-dimethylphenyl)sulfanylmethyl]-3-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[4-[(2,4-dimethylphenyl)sulfanylmethyl]-3-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 113249717) has the molecular formula C21H26BFO2S and a molecular weight of 372.31 g/mol. Its IUPAC name is 2-[4-[(2,4-dimethylphenyl)sulfanylmethyl]-3-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[4-[(2,4-dimethylphenyl)sulfanylmethyl]-3-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID113249717
Molecular FormulaC21H26BFO2S
Molecular Weight372.31 g/mol
Exact Mass372.17
IUPAC Name2-[4-[(2,4-dimethylphenyl)sulfanylmethyl]-3-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCc1ccc(SCc2ccc(B3OC(C)(C)C(C)(C)O3)cc2F)c(C)c1
InChIInChI=1S/C21H26BFO2S/c1-14-7-10-19(15(2)11-14)26-13-16-8-9-17(12-18(16)23)22-24-20(3,4)21(5,6)25-22/h7-12H,13H2,1-6H3
InChIKeyRXJUQHSWWLYGIW-UHFFFAOYSA-N
XLogP5.03
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.31
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(2,4-dimethylphenyl)sulfanylmethyl]-3-fluorobenzonitrile
CID 28538828
2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140723688
N-cyclopropyl-2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 134812096
2-fluoro-N-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-methylbenzenesulfonamide
CID 164769176
2-(3,5-difluoro-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 131676913
2-[3-fluoro-4-(2-phenylmethoxyethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 70816484
2-(2-fluoro-4,6-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 106880222
ethyl 5-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoate
CID 140821330
1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine;hydrochloride
CID 119031387
4-[(4-bromo-2-fluorophenyl)methylsulfanyl]-3-methylaniline
CID 43381971
5-(difluoromethyl)-N-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,3,4-oxadiazol-2-amine
CID 171803378
2-fluoro-N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;hydrochloride
CID 75486703

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,4-dimethylphenyl)sulfanylmethyl]-3-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[4-[(2,4-dimethylphenyl)sulfanylmethyl]-3-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 113249717) is 2-[4-[(2,4-dimethylphenyl)sulfanylmethyl]-3-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[4-[(2,4-dimethylphenyl)sulfanylmethyl]-3-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[4-[(2,4-dimethylphenyl)sulfanylmethyl]-3-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is Cc1ccc(SCc2ccc(B3OC(C)(C)C(C)(C)O3)cc2F)c(C)c1.
What is the InChIKey of 2-[4-[(2,4-dimethylphenyl)sulfanylmethyl]-3-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is RXJUQHSWWLYGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BFO2S/c1-14-7-10-19(15(2)11-14)26-13-16-8-9-17(12-18(16)23)22-24-20(3,4)21(5,6)25-22/h7-12H,13H2,1-6H3.
What are the key properties of 2-[4-[(2,4-dimethylphenyl)sulfanylmethyl]-3-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[4-[(2,4-dimethylphenyl)sulfanylmethyl]-3-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 372.31 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,4-dimethylphenyl)sulfanylmethyl]-3-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 113249717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).