tert-butyl 2-(3-bromophenyl)sulfanyl-2-methylpropanoate

C14H19BrO2S — CID 22708167

IUPACtert-butyl 2-(3-bromophenyl)sulfanyl-2-methylpropanoate
SMILESCC(C)(C)OC(=O)C(C)(C)Sc1cccc(Br)c1
InChIInChI=1S/C14H19BrO2S/c1-13(2,3)17-12(16)14(4,5)18-11-8-6-7-10(15)9-11/h6-9H,1-5H3
InChIKeyPZHWEJYUWGFECQ-UHFFFAOYSA-N
MW331.28 g/mol
LogP4.66
Rot. Bonds3

About tert-butyl 2-(3-bromophenyl)sulfanyl-2-methylpropanoate

tert-butyl 2-(3-bromophenyl)sulfanyl-2-methylpropanoate (PubChem CID 22708167) has the molecular formula C14H19BrO2S and a molecular weight of 331.28 g/mol. Its IUPAC name is tert-butyl 2-(3-bromophenyl)sulfanyl-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-(3-bromophenyl)sulfanyl-2-methylpropanoate
PubChem CID22708167
Molecular FormulaC14H19BrO2S
Molecular Weight331.28 g/mol
Exact Mass330.03
IUPAC Nametert-butyl 2-(3-bromophenyl)sulfanyl-2-methylpropanoate
SMILESCC(C)(C)OC(=O)C(C)(C)Sc1cccc(Br)c1
InChIInChI=1S/C14H19BrO2S/c1-13(2,3)17-12(16)14(4,5)18-11-8-6-7-10(15)9-11/h6-9H,1-5H3
InChIKeyPZHWEJYUWGFECQ-UHFFFAOYSA-N
XLogP4.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-bromophenyl)sulfanyl-2-methylpropanoate?
The IUPAC name of tert-butyl 2-(3-bromophenyl)sulfanyl-2-methylpropanoate (CID 22708167) is tert-butyl 2-(3-bromophenyl)sulfanyl-2-methylpropanoate.
What is the SMILES notation for tert-butyl 2-(3-bromophenyl)sulfanyl-2-methylpropanoate?
The canonical SMILES for tert-butyl 2-(3-bromophenyl)sulfanyl-2-methylpropanoate is CC(C)(C)OC(=O)C(C)(C)Sc1cccc(Br)c1.
What is the InChIKey of tert-butyl 2-(3-bromophenyl)sulfanyl-2-methylpropanoate?
The InChIKey is PZHWEJYUWGFECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO2S/c1-13(2,3)17-12(16)14(4,5)18-11-8-6-7-10(15)9-11/h6-9H,1-5H3.
What are the key properties of tert-butyl 2-(3-bromophenyl)sulfanyl-2-methylpropanoate?
tert-butyl 2-(3-bromophenyl)sulfanyl-2-methylpropanoate has a molecular weight of 331.28 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-bromophenyl)sulfanyl-2-methylpropanoate is sourced from PubChem (CID 22708167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).