3-[1-bromo-3-(3-fluoro-4-methoxyphenyl)propan-2-yl]thiolane 1,1-dioxide

C14H18BrFO3S — CID 66049506

IUPAC3-[1-bromo-3-(3-fluoro-4-methoxyphenyl)propan-2-yl]thiolane 1,1-dioxide
SMILESCOc1ccc(CC(CBr)C2CCS(=O)(=O)C2)cc1F
InChIInChI=1S/C14H18BrFO3S/c1-19-14-3-2-10(7-13(14)16)6-12(8-15)11-4-5-20(17,18)9-11/h2-3,7,11-12H,4-6,8-9H2,1H3
InChIKeyCXNZYHACCKGFNL-UHFFFAOYSA-N
MW365.26 g/mol
LogP2.82
Rot. Bonds5

About 3-[1-bromo-3-(3-fluoro-4-methoxyphenyl)propan-2-yl]thiolane 1,1-dioxide

3-[1-bromo-3-(3-fluoro-4-methoxyphenyl)propan-2-yl]thiolane 1,1-dioxide (PubChem CID 66049506) has the molecular formula C14H18BrFO3S and a molecular weight of 365.26 g/mol. Its IUPAC name is 3-[1-bromo-3-(3-fluoro-4-methoxyphenyl)propan-2-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[1-bromo-3-(3-fluoro-4-methoxyphenyl)propan-2-yl]thiolane 1,1-dioxide
PubChem CID66049506
Molecular FormulaC14H18BrFO3S
Molecular Weight365.26 g/mol
Exact Mass364.01
IUPAC Name3-[1-bromo-3-(3-fluoro-4-methoxyphenyl)propan-2-yl]thiolane 1,1-dioxide
SMILESCOc1ccc(CC(CBr)C2CCS(=O)(=O)C2)cc1F
InChIInChI=1S/C14H18BrFO3S/c1-19-14-3-2-10(7-13(14)16)6-12(8-15)11-4-5-20(17,18)9-11/h2-3,7,11-12H,4-6,8-9H2,1H3
InChIKeyCXNZYHACCKGFNL-UHFFFAOYSA-N
XLogP2.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.26
LogP ≤ 52.82
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

2-(1,1-dioxothiolan-3-yl)-3-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 61130836
3-[1-(3-bromo-4-methoxyphenyl)-3-chloropropan-2-yl]thiolane 1,1-dioxide
CID 66036433
3-(3-bromo-4-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol
CID 66023421
3-[1-bromo-3-(5-chloro-2-fluorophenyl)propan-2-yl]thiolane 1,1-dioxide
CID 103051314
3-(1-bromo-3-thiophen-3-ylpropan-2-yl)thiolane 1,1-dioxide
CID 66050392
3-[1-chloro-3-(5-chloro-2-methoxyphenyl)propan-2-yl]thiolane 1,1-dioxide
CID 66035987
1-(1,1-dioxothiolan-3-yl)-3-(3-fluoro-4-methoxyphenyl)propan-2-one
CID 105085993
3-(4-chloro-3-fluorophenyl)-2-(1,1-dioxothiolan-3-yl)-N-ethylpropan-1-amine
CID 107897090
1-[4-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]propan-2-amine
CID 107692941
3-[4-(bromomethyl)-2-fluorophenoxy]thiolane 1,1-dioxide
CID 107691677
3-[1-bromo-2-(4-methoxyphenyl)ethyl]thiolane 1,1-dioxide
CID 64904387
3-[1-bromo-2-(3,4-dimethylphenyl)ethyl]thiolane 1,1-dioxide
CID 64903969

Frequently Asked Questions

What is the IUPAC name of 3-[1-bromo-3-(3-fluoro-4-methoxyphenyl)propan-2-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[1-bromo-3-(3-fluoro-4-methoxyphenyl)propan-2-yl]thiolane 1,1-dioxide (CID 66049506) is 3-[1-bromo-3-(3-fluoro-4-methoxyphenyl)propan-2-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[1-bromo-3-(3-fluoro-4-methoxyphenyl)propan-2-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[1-bromo-3-(3-fluoro-4-methoxyphenyl)propan-2-yl]thiolane 1,1-dioxide is COc1ccc(CC(CBr)C2CCS(=O)(=O)C2)cc1F.
What is the InChIKey of 3-[1-bromo-3-(3-fluoro-4-methoxyphenyl)propan-2-yl]thiolane 1,1-dioxide?
The InChIKey is CXNZYHACCKGFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFO3S/c1-19-14-3-2-10(7-13(14)16)6-12(8-15)11-4-5-20(17,18)9-11/h2-3,7,11-12H,4-6,8-9H2,1H3.
What are the key properties of 3-[1-bromo-3-(3-fluoro-4-methoxyphenyl)propan-2-yl]thiolane 1,1-dioxide?
3-[1-bromo-3-(3-fluoro-4-methoxyphenyl)propan-2-yl]thiolane 1,1-dioxide has a molecular weight of 365.26 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-bromo-3-(3-fluoro-4-methoxyphenyl)propan-2-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 66049506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).