methyl 4-ethylsulfanyl-5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

C17H25BO4S — CID 142313896

IUPACmethyl 4-ethylsulfanyl-5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESCCSc1cc(B2OC(C)(C)C(C)(C)O2)c(C(=O)OC)cc1C
InChIInChI=1S/C17H25BO4S/c1-8-23-14-10-13(12(9-11(14)2)15(19)20-7)18-21-16(3,4)17(5,6)22-18/h9-10H,8H2,1-7H3
InChIKeyZVRPVIIBKQUAFQ-UHFFFAOYSA-N
MW336.26 g/mol
LogP3.19
Rot. Bonds4

About methyl 4-ethylsulfanyl-5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

methyl 4-ethylsulfanyl-5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (PubChem CID 142313896) has the molecular formula C17H25BO4S and a molecular weight of 336.26 g/mol. Its IUPAC name is methyl 4-ethylsulfanyl-5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-ethylsulfanyl-5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
PubChem CID142313896
Molecular FormulaC17H25BO4S
Molecular Weight336.26 g/mol
Exact Mass336.16
IUPAC Namemethyl 4-ethylsulfanyl-5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESCCSc1cc(B2OC(C)(C)C(C)(C)O2)c(C(=O)OC)cc1C
InChIInChI=1S/C17H25BO4S/c1-8-23-14-10-13(12(9-11(14)2)15(19)20-7)18-21-16(3,4)17(5,6)22-18/h9-10H,8H2,1-7H3
InChIKeyZVRPVIIBKQUAFQ-UHFFFAOYSA-N
XLogP3.19
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.26
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-ethylsulfanyl-5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate with MolForge

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Related Compounds

4-methoxycarbonyl-2,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 123734445
methyl 5-propan-2-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 101466332
methyl 3-ethylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate
CID 167506768
ethane;methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate
CID 91551457
methyl 4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate
CID 67977255
methyl 2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 71039272
ethane;methyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 153360804
methyl 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furan-2-carboxylate
CID 53436917
methyl 2-amino-5-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 71743173
ethyl 2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-3-carboxylate
CID 175030972
ethyl 5-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 131323291
methyl 4-ethyl-2-ethylsulfanylbenzoate
CID 91876490

Frequently Asked Questions

What is the IUPAC name of methyl 4-ethylsulfanyl-5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The IUPAC name of methyl 4-ethylsulfanyl-5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (CID 142313896) is methyl 4-ethylsulfanyl-5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.
What is the SMILES notation for methyl 4-ethylsulfanyl-5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The canonical SMILES for methyl 4-ethylsulfanyl-5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is CCSc1cc(B2OC(C)(C)C(C)(C)O2)c(C(=O)OC)cc1C.
What is the InChIKey of methyl 4-ethylsulfanyl-5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The InChIKey is ZVRPVIIBKQUAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BO4S/c1-8-23-14-10-13(12(9-11(14)2)15(19)20-7)18-21-16(3,4)17(5,6)22-18/h9-10H,8H2,1-7H3.
What are the key properties of methyl 4-ethylsulfanyl-5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
methyl 4-ethylsulfanyl-5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate has a molecular weight of 336.26 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-ethylsulfanyl-5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is sourced from PubChem (CID 142313896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).