methyl 2-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfanyl]acetate

C16H22BFO4S — CID 131466544

IUPACmethyl 2-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfanyl]acetate
SMILESCOC(=O)CSCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1F
InChIInChI=1S/C16H22BFO4S/c1-15(2)16(3,4)22-17(21-15)12-7-6-11(13(18)8-12)9-23-10-14(19)20-5/h6-8H,9-10H2,1-5H3
InChIKeyYJJOZKFZJSXIAY-UHFFFAOYSA-N
MW340.23 g/mol
LogP2.53
Rot. Bonds5

About methyl 2-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfanyl]acetate

methyl 2-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfanyl]acetate (PubChem CID 131466544) has the molecular formula C16H22BFO4S and a molecular weight of 340.23 g/mol. Its IUPAC name is methyl 2-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfanyl]acetate
PubChem CID131466544
Molecular FormulaC16H22BFO4S
Molecular Weight340.23 g/mol
Exact Mass340.13
IUPAC Namemethyl 2-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfanyl]acetate
SMILESCOC(=O)CSCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1F
InChIInChI=1S/C16H22BFO4S/c1-15(2)16(3,4)22-17(21-15)12-7-6-11(13(18)8-12)9-23-10-14(19)20-5/h6-8H,9-10H2,1-5H3
InChIKeyYJJOZKFZJSXIAY-UHFFFAOYSA-N
XLogP2.53
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.23
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfanyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfanyl]acetate?
The IUPAC name of methyl 2-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfanyl]acetate (CID 131466544) is methyl 2-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfanyl]acetate.
What is the SMILES notation for methyl 2-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfanyl]acetate?
The canonical SMILES for methyl 2-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfanyl]acetate is COC(=O)CSCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1F.
What is the InChIKey of methyl 2-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfanyl]acetate?
The InChIKey is YJJOZKFZJSXIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BFO4S/c1-15(2)16(3,4)22-17(21-15)12-7-6-11(13(18)8-12)9-23-10-14(19)20-5/h6-8H,9-10H2,1-5H3.
What are the key properties of methyl 2-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfanyl]acetate?
methyl 2-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfanyl]acetate has a molecular weight of 340.23 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfanyl]acetate is sourced from PubChem (CID 131466544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).