S-(2-phenylethyl) 2-bromo-2-methylpropanethioate

C12H15BrOS — CID 71421981

IUPACS-(2-phenylethyl) 2-bromo-2-methylpropanethioate
SMILESCC(C)(Br)C(=O)SCCc1ccccc1
InChIInChI=1S/C12H15BrOS/c1-12(2,13)11(14)15-9-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3
InChIKeyVTLADFXDTCGBSL-UHFFFAOYSA-N
MW287.22 g/mol
LogP3.66
Rot. Bonds4

About S-(2-phenylethyl) 2-bromo-2-methylpropanethioate

S-(2-phenylethyl) 2-bromo-2-methylpropanethioate (PubChem CID 71421981) has the molecular formula C12H15BrOS and a molecular weight of 287.22 g/mol. Its IUPAC name is S-(2-phenylethyl) 2-bromo-2-methylpropanethioate.

Molecular Properties

Compound NameS-(2-phenylethyl) 2-bromo-2-methylpropanethioate
PubChem CID71421981
Molecular FormulaC12H15BrOS
Molecular Weight287.22 g/mol
Exact Mass286.00
IUPAC NameS-(2-phenylethyl) 2-bromo-2-methylpropanethioate
SMILESCC(C)(Br)C(=O)SCCc1ccccc1
InChIInChI=1S/C12H15BrOS/c1-12(2,13)11(14)15-9-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3
InChIKeyVTLADFXDTCGBSL-UHFFFAOYSA-N
XLogP3.66
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.22
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-(2-phenylethylsulfanyl)propanoic acid
CID 81228478
S-(3-phenylpropyl) ethanethioate
CID 11008825
7,7-dimethyl-1-phenyloctan-4-one
CID 105093400
1-(4-tert-butylphenyl)-5-phenylpentan-3-one
CID 71658450
S-dodecyl 3-phenylpropanethioate
CID 11493723
butylbenzene;carbonic acid
CID 158278492
1-bromo-3,3-dimethyl-5-phenylpentan-2-one
CID 164769527
3-(2-phenylethylsulfanyl)butanoic acid
CID 66137365
2,2-dimethyl-4-phenylbutanoyl chloride
CID 121009879
2-bromo-N,2-dimethyl-N-(4-phenylbutyl)propanamide
CID 114328216
S-dodecyl 4-phenylbutanethioate
CID 135007295
S-(2-phenylethyl) 2,4,6-triethylbenzenecarbothioate
CID 605137

Frequently Asked Questions

What is the IUPAC name of S-(2-phenylethyl) 2-bromo-2-methylpropanethioate?
The IUPAC name of S-(2-phenylethyl) 2-bromo-2-methylpropanethioate (CID 71421981) is S-(2-phenylethyl) 2-bromo-2-methylpropanethioate.
What is the SMILES notation for S-(2-phenylethyl) 2-bromo-2-methylpropanethioate?
The canonical SMILES for S-(2-phenylethyl) 2-bromo-2-methylpropanethioate is CC(C)(Br)C(=O)SCCc1ccccc1.
What is the InChIKey of S-(2-phenylethyl) 2-bromo-2-methylpropanethioate?
The InChIKey is VTLADFXDTCGBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrOS/c1-12(2,13)11(14)15-9-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3.
What are the key properties of S-(2-phenylethyl) 2-bromo-2-methylpropanethioate?
S-(2-phenylethyl) 2-bromo-2-methylpropanethioate has a molecular weight of 287.22 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-phenylethyl) 2-bromo-2-methylpropanethioate is sourced from PubChem (CID 71421981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).