3-(4-sulfanylphenyl)propyl 2-bromo-2-methylpropanoate

C13H17BrO2S — CID 143398693

IUPAC3-(4-sulfanylphenyl)propyl 2-bromo-2-methylpropanoate
SMILESCC(C)(Br)C(=O)OCCCc1ccc(S)cc1
InChIInChI=1S/C13H17BrO2S/c1-13(2,14)12(15)16-9-3-4-10-5-7-11(17)8-6-10/h5-8,17H,3-4,9H2,1-2H3
InChIKeyATDSFBGBAHBJTR-UHFFFAOYSA-N
MW317.25 g/mol
LogP3.62
Rot. Bonds5

About 3-(4-sulfanylphenyl)propyl 2-bromo-2-methylpropanoate

3-(4-sulfanylphenyl)propyl 2-bromo-2-methylpropanoate (PubChem CID 143398693) has the molecular formula C13H17BrO2S and a molecular weight of 317.25 g/mol. Its IUPAC name is 3-(4-sulfanylphenyl)propyl 2-bromo-2-methylpropanoate.

Molecular Properties

Compound Name3-(4-sulfanylphenyl)propyl 2-bromo-2-methylpropanoate
PubChem CID143398693
Molecular FormulaC13H17BrO2S
Molecular Weight317.25 g/mol
Exact Mass316.01
IUPAC Name3-(4-sulfanylphenyl)propyl 2-bromo-2-methylpropanoate
SMILESCC(C)(Br)C(=O)OCCCc1ccc(S)cc1
InChIInChI=1S/C13H17BrO2S/c1-13(2,14)12(15)16-9-3-4-10-5-7-11(17)8-6-10/h5-8,17H,3-4,9H2,1-2H3
InChIKeyATDSFBGBAHBJTR-UHFFFAOYSA-N
XLogP3.62
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-O-ethyl 3-O-(3-phenylpropyl) 2,2-dimethylpropanedioate
CID 91710074
undecyl 2-bromo-2-methylpropanoate
CID 87551125
2-[2-(4-sulfanylphenyl)acetyl]oxyethyl 2-(4-sulfanylphenyl)acetate
CID 158542822
octadecyl 2-bromo-2-methylpropanoate
CID 71310893
3-(3,4-dihydroxyphenyl)propyl 2,2-dimethylbutanoate
CID 22895335
1-O-(4-methylpentyl) 3-O-(3-phenylpropyl) 2,2-dimethylpropanedioate
CID 91710079
tert-butyl 3-phenylpropyl carbonate
CID 24789021
ethyl 2,2-dimethyl-3-(4-sulfanylphenyl)propanoate
CID 4114055
4-(3,4-dimethylphenyl)butyl 2,2-dimethylpropanoate
CID 142678963
2-[3,5-bis[2-(2-bromo-2-methylpropanoyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 2-bromo-2-methylpropanoate
CID 101380738
3-phenylpropyl 2,2,3,3,3-pentafluoropropanoate
CID 10588942
2-thiophen-3-ylethyl 2-bromo-2-methylpropanoate
CID 86077032

Frequently Asked Questions

What is the IUPAC name of 3-(4-sulfanylphenyl)propyl 2-bromo-2-methylpropanoate?
The IUPAC name of 3-(4-sulfanylphenyl)propyl 2-bromo-2-methylpropanoate (CID 143398693) is 3-(4-sulfanylphenyl)propyl 2-bromo-2-methylpropanoate.
What is the SMILES notation for 3-(4-sulfanylphenyl)propyl 2-bromo-2-methylpropanoate?
The canonical SMILES for 3-(4-sulfanylphenyl)propyl 2-bromo-2-methylpropanoate is CC(C)(Br)C(=O)OCCCc1ccc(S)cc1.
What is the InChIKey of 3-(4-sulfanylphenyl)propyl 2-bromo-2-methylpropanoate?
The InChIKey is ATDSFBGBAHBJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO2S/c1-13(2,14)12(15)16-9-3-4-10-5-7-11(17)8-6-10/h5-8,17H,3-4,9H2,1-2H3.
What are the key properties of 3-(4-sulfanylphenyl)propyl 2-bromo-2-methylpropanoate?
3-(4-sulfanylphenyl)propyl 2-bromo-2-methylpropanoate has a molecular weight of 317.25 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-sulfanylphenyl)propyl 2-bromo-2-methylpropanoate is sourced from PubChem (CID 143398693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).