tert-butyl 2-(4-bromo-2-methylphenyl)sulfanyl-2-methylpropanoate

C15H21BrO2S — CID 59983489

IUPACtert-butyl 2-(4-bromo-2-methylphenyl)sulfanyl-2-methylpropanoate
SMILESCc1cc(Br)ccc1SC(C)(C)C(=O)OC(C)(C)C
InChIInChI=1S/C15H21BrO2S/c1-10-9-11(16)7-8-12(10)19-15(5,6)13(17)18-14(2,3)4/h7-9H,1-6H3
InChIKeyCMQOMVQULVUXLR-UHFFFAOYSA-N
MW345.30 g/mol
LogP4.97
Rot. Bonds3

About tert-butyl 2-(4-bromo-2-methylphenyl)sulfanyl-2-methylpropanoate

tert-butyl 2-(4-bromo-2-methylphenyl)sulfanyl-2-methylpropanoate (PubChem CID 59983489) has the molecular formula C15H21BrO2S and a molecular weight of 345.30 g/mol. Its IUPAC name is tert-butyl 2-(4-bromo-2-methylphenyl)sulfanyl-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-(4-bromo-2-methylphenyl)sulfanyl-2-methylpropanoate
PubChem CID59983489
Molecular FormulaC15H21BrO2S
Molecular Weight345.30 g/mol
Exact Mass344.04
IUPAC Nametert-butyl 2-(4-bromo-2-methylphenyl)sulfanyl-2-methylpropanoate
SMILESCc1cc(Br)ccc1SC(C)(C)C(=O)OC(C)(C)C
InChIInChI=1S/C15H21BrO2S/c1-10-9-11(16)7-8-12(10)19-15(5,6)13(17)18-14(2,3)4/h7-9H,1-6H3
InChIKeyCMQOMVQULVUXLR-UHFFFAOYSA-N
XLogP4.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.30
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 2-(4-bromo-2-methylphenyl)sulfanyl-2-methylpropanoate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl 2-(3-bromophenyl)sulfanyl-2-methylpropanoate
CID 22708167
tert-butyl 4-bromo-2-methylbenzoate;ethane
CID 144552555
S-(4-bromo-2-methylphenyl) chloromethanethioate
CID 2757065
4-bromo-1-hydroxysulfanyl-2-methylbenzene
CID 175413472
tert-butyl 2-methyl-2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanylbutanoate
CID 142239226
tert-butyl 2-(4-bromo-2-methylphenyl)benzoate
CID 67943866
tert-butyl 2-(5-bromo-2-methylanilino)-2-oxoacetate
CID 115141643
(4-bromo-2-methylphenyl)sulfanyl-methylcarbamic acid
CID 88829938
tert-butyl N-[1-(4-bromo-2-methylphenoxy)-2,4-dimethylpentan-2-yl]carbamate
CID 135390391
tert-butyl 5-bromo-4-methylpyridine-2-carboxylate
CID 131612137
tert-butyl 4-(4-bromo-2-methylphenyl)-4-hydroxypiperidine-1-carboxylate
CID 18379530
4-(4-bromo-2-methylphenyl)sulfanylphenol
CID 91877655

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-bromo-2-methylphenyl)sulfanyl-2-methylpropanoate?
The IUPAC name of tert-butyl 2-(4-bromo-2-methylphenyl)sulfanyl-2-methylpropanoate (CID 59983489) is tert-butyl 2-(4-bromo-2-methylphenyl)sulfanyl-2-methylpropanoate.
What is the SMILES notation for tert-butyl 2-(4-bromo-2-methylphenyl)sulfanyl-2-methylpropanoate?
The canonical SMILES for tert-butyl 2-(4-bromo-2-methylphenyl)sulfanyl-2-methylpropanoate is Cc1cc(Br)ccc1SC(C)(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(4-bromo-2-methylphenyl)sulfanyl-2-methylpropanoate?
The InChIKey is CMQOMVQULVUXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrO2S/c1-10-9-11(16)7-8-12(10)19-15(5,6)13(17)18-14(2,3)4/h7-9H,1-6H3.
What are the key properties of tert-butyl 2-(4-bromo-2-methylphenyl)sulfanyl-2-methylpropanoate?
tert-butyl 2-(4-bromo-2-methylphenyl)sulfanyl-2-methylpropanoate has a molecular weight of 345.30 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-bromo-2-methylphenyl)sulfanyl-2-methylpropanoate is sourced from PubChem (CID 59983489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).