tert-butyl 2-methyl-2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylbutanoate

C22H35BO4S — CID 142239226

IUPACtert-butyl 2-methyl-2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylbutanoate
SMILESCCC(C)(Sc1ccc(B2OC(C)(C)C(C)(C)O2)cc1C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H35BO4S/c1-11-22(10,18(24)25-19(3,4)5)28-17-13-12-16(14-15(17)2)23-26-20(6,7)21(8,9)27-23/h12-14H,11H2,1-10H3
InChIKeyRNFUGDHZUDLQEE-UHFFFAOYSA-N
MW406.40 g/mol
LogP4.90
Rot. Bonds5

About tert-butyl 2-methyl-2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylbutanoate

tert-butyl 2-methyl-2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylbutanoate (PubChem CID 142239226) has the molecular formula C22H35BO4S and a molecular weight of 406.40 g/mol. Its IUPAC name is tert-butyl 2-methyl-2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylbutanoate.

Molecular Properties

Compound Nametert-butyl 2-methyl-2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylbutanoate
PubChem CID142239226
Molecular FormulaC22H35BO4S
Molecular Weight406.40 g/mol
Exact Mass406.23
IUPAC Nametert-butyl 2-methyl-2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylbutanoate
SMILESCCC(C)(Sc1ccc(B2OC(C)(C)C(C)(C)O2)cc1C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H35BO4S/c1-11-22(10,18(24)25-19(3,4)5)28-17-13-12-16(14-15(17)2)23-26-20(6,7)21(8,9)27-23/h12-14H,11H2,1-10H3
InChIKeyRNFUGDHZUDLQEE-UHFFFAOYSA-N
XLogP4.90
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-ethyl-N-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 138985577
tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 123566477
tert-butyl 2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 153444479
tert-butyl 3-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]azetidine-1-carboxylate
CID 146017988
tert-butyl N-[2-methyl-1-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butyl]carbamate
CID 123485236
N-ethyl-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 66691208
[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl 2,2-dimethylpropanoate
CID 153012933
ethyl (E)-3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate
CID 135741445
ethyl 3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate
CID 131439092
tert-butyl N-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]carbamate
CID 23134618
tert-butyl 4-[2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperidine-1-carboxylate
CID 70958527
tert-butyl N-[(4-bromo-2-methylphenyl)methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 161121256

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylbutanoate?
The IUPAC name of tert-butyl 2-methyl-2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylbutanoate (CID 142239226) is tert-butyl 2-methyl-2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylbutanoate.
What is the SMILES notation for tert-butyl 2-methyl-2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylbutanoate?
The canonical SMILES for tert-butyl 2-methyl-2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylbutanoate is CCC(C)(Sc1ccc(B2OC(C)(C)C(C)(C)O2)cc1C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-methyl-2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylbutanoate?
The InChIKey is RNFUGDHZUDLQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35BO4S/c1-11-22(10,18(24)25-19(3,4)5)28-17-13-12-16(14-15(17)2)23-26-20(6,7)21(8,9)27-23/h12-14H,11H2,1-10H3.
What are the key properties of tert-butyl 2-methyl-2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylbutanoate?
tert-butyl 2-methyl-2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylbutanoate has a molecular weight of 406.40 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylbutanoate is sourced from PubChem (CID 142239226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).