3-[1-bromo-2-(4-methoxyphenyl)ethyl]thiolane 1,1-dioxide

C13H17BrO3S — CID 64904387

IUPAC3-[1-bromo-2-(4-methoxyphenyl)ethyl]thiolane 1,1-dioxide
SMILESCOc1ccc(CC(Br)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C13H17BrO3S/c1-17-12-4-2-10(3-5-12)8-13(14)11-6-7-18(15,16)9-11/h2-5,11,13H,6-9H2,1H3
InChIKeyHYXNERAMVKLMBR-UHFFFAOYSA-N
MW333.25 g/mol
LogP2.44
Rot. Bonds4

About 3-[1-bromo-2-(4-methoxyphenyl)ethyl]thiolane 1,1-dioxide

3-[1-bromo-2-(4-methoxyphenyl)ethyl]thiolane 1,1-dioxide (PubChem CID 64904387) has the molecular formula C13H17BrO3S and a molecular weight of 333.25 g/mol. Its IUPAC name is 3-[1-bromo-2-(4-methoxyphenyl)ethyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[1-bromo-2-(4-methoxyphenyl)ethyl]thiolane 1,1-dioxide
PubChem CID64904387
Molecular FormulaC13H17BrO3S
Molecular Weight333.25 g/mol
Exact Mass332.01
IUPAC Name3-[1-bromo-2-(4-methoxyphenyl)ethyl]thiolane 1,1-dioxide
SMILESCOc1ccc(CC(Br)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C13H17BrO3S/c1-17-12-4-2-10(3-5-12)8-13(14)11-6-7-18(15,16)9-11/h2-5,11,13H,6-9H2,1H3
InChIKeyHYXNERAMVKLMBR-UHFFFAOYSA-N
XLogP2.44
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[1-bromo-2-(4-chlorophenyl)ethyl]thiolane 1,1-dioxide
CID 64904597
3-[1-bromo-2-(3,4-dimethylphenyl)ethyl]thiolane 1,1-dioxide
CID 64903969
1-(2-bromo-2-cyclobutylethyl)-4-methoxybenzene
CID 63017637
[1-bromo-2-(4-methoxyphenyl)ethyl]cyclooctane
CID 65020671
(3R)-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 2449451
(3R)-N-ethyl-N-[(2R)-1-(4-methoxyphenyl)propan-2-yl]-1,1-dioxothiolane-3-carboxamide
CID 95175385
3-[1-(2-bromo-5-methoxyphenyl)-3-chloropropan-2-yl]thiolane 1,1-dioxide
CID 66034411
3-[1-chloro-3-(3-methoxyphenyl)propan-2-yl]thiolane 1,1-dioxide
CID 66033971
N-(1,1-dioxothiolan-3-yl)-2-(4-methoxyphenyl)acetamide
CID 17013970
1-[4-(1,1-dioxothiolan-3-yl)oxyphenyl]propan-2-ol
CID 113323142
3-[1-(3-bromo-4-methoxyphenyl)-3-chloropropan-2-yl]thiolane 1,1-dioxide
CID 66036433
3-[1-bromo-3-(3-fluoro-4-methoxyphenyl)propan-2-yl]thiolane 1,1-dioxide
CID 66049506

Frequently Asked Questions

What is the IUPAC name of 3-[1-bromo-2-(4-methoxyphenyl)ethyl]thiolane 1,1-dioxide?
The IUPAC name of 3-[1-bromo-2-(4-methoxyphenyl)ethyl]thiolane 1,1-dioxide (CID 64904387) is 3-[1-bromo-2-(4-methoxyphenyl)ethyl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[1-bromo-2-(4-methoxyphenyl)ethyl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[1-bromo-2-(4-methoxyphenyl)ethyl]thiolane 1,1-dioxide is COc1ccc(CC(Br)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 3-[1-bromo-2-(4-methoxyphenyl)ethyl]thiolane 1,1-dioxide?
The InChIKey is HYXNERAMVKLMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO3S/c1-17-12-4-2-10(3-5-12)8-13(14)11-6-7-18(15,16)9-11/h2-5,11,13H,6-9H2,1H3.
What are the key properties of 3-[1-bromo-2-(4-methoxyphenyl)ethyl]thiolane 1,1-dioxide?
3-[1-bromo-2-(4-methoxyphenyl)ethyl]thiolane 1,1-dioxide has a molecular weight of 333.25 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-bromo-2-(4-methoxyphenyl)ethyl]thiolane 1,1-dioxide is sourced from PubChem (CID 64904387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).