S-[2-(2-bromophenyl)-2-methylpropyl] ethanethioate

C12H15BrOS — CID 121013646

IUPACS-[2-(2-bromophenyl)-2-methylpropyl] ethanethioate
SMILESCC(=O)SCC(C)(C)c1ccccc1Br
InChIInChI=1S/C12H15BrOS/c1-9(14)15-8-12(2,3)10-6-4-5-7-11(10)13/h4-7H,8H2,1-3H3
InChIKeyFTWKKMVINQKXRL-UHFFFAOYSA-N
MW287.22 g/mol
LogP4.01
Rot. Bonds3

About S-[2-(2-bromophenyl)-2-methylpropyl] ethanethioate

S-[2-(2-bromophenyl)-2-methylpropyl] ethanethioate (PubChem CID 121013646) has the molecular formula C12H15BrOS and a molecular weight of 287.22 g/mol. Its IUPAC name is S-[2-(2-bromophenyl)-2-methylpropyl] ethanethioate.

Molecular Properties

Compound NameS-[2-(2-bromophenyl)-2-methylpropyl] ethanethioate
PubChem CID121013646
Molecular FormulaC12H15BrOS
Molecular Weight287.22 g/mol
Exact Mass286.00
IUPAC NameS-[2-(2-bromophenyl)-2-methylpropyl] ethanethioate
SMILESCC(=O)SCC(C)(C)c1ccccc1Br
InChIInChI=1S/C12H15BrOS/c1-9(14)15-8-12(2,3)10-6-4-5-7-11(10)13/h4-7H,8H2,1-3H3
InChIKeyFTWKKMVINQKXRL-UHFFFAOYSA-N
XLogP4.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.22
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2-bromophenyl)-1,1,1-trifluoro-4-methylpentan-2-one
CID 58026165
[[2-(2-bromophenyl)-2-methylpropyl]amino] acetate
CID 174811671
S-[(2-bromophenyl)methyl] ethanethioate
CID 59749687
1-[2-(2-bromophenyl)-2-methylpropyl]-3-methylurea
CID 115169643
2-amino-N-[2-(2-bromophenyl)-2-methylpropyl]-2-methylpropanamide
CID 115152840
methyl 3-[[2-(2-bromophenyl)-2-methylpropyl]amino]-3-oxopropanoate
CID 115174564
N-[2-(2-bromophenyl)-2-methylpropyl]-2-(ethylamino)acetamide
CID 115158174
3-[[2-(2-bromophenyl)-2-methylpropyl]amino]-2-methyl-3-oxopropanoic acid
CID 115164425
methyl 3-(2-bromophenyl)-3-hydroxybutanoate
CID 171366058
2-[acetyl(methyl)amino]-2-(2-bromophenyl)propanoic acid
CID 63704546
2-(2-bromophenyl)-N-(chloromethyl)-2-methylpropan-1-amine
CID 115263726
3-amino-N-[2-(2-bromophenyl)-2-methylpropyl]cyclobutane-1-carboxamide
CID 115161777

Frequently Asked Questions

What is the IUPAC name of S-[2-(2-bromophenyl)-2-methylpropyl] ethanethioate?
The IUPAC name of S-[2-(2-bromophenyl)-2-methylpropyl] ethanethioate (CID 121013646) is S-[2-(2-bromophenyl)-2-methylpropyl] ethanethioate.
What is the SMILES notation for S-[2-(2-bromophenyl)-2-methylpropyl] ethanethioate?
The canonical SMILES for S-[2-(2-bromophenyl)-2-methylpropyl] ethanethioate is CC(=O)SCC(C)(C)c1ccccc1Br.
What is the InChIKey of S-[2-(2-bromophenyl)-2-methylpropyl] ethanethioate?
The InChIKey is FTWKKMVINQKXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrOS/c1-9(14)15-8-12(2,3)10-6-4-5-7-11(10)13/h4-7H,8H2,1-3H3.
What are the key properties of S-[2-(2-bromophenyl)-2-methylpropyl] ethanethioate?
S-[2-(2-bromophenyl)-2-methylpropyl] ethanethioate has a molecular weight of 287.22 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(2-bromophenyl)-2-methylpropyl] ethanethioate is sourced from PubChem (CID 121013646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).