3-[bromo-(3-fluoro-4-methoxyphenyl)methyl]thiolane 1,1-dioxide

C12H14BrFO3S — CID 64906863

IUPAC3-[bromo-(3-fluoro-4-methoxyphenyl)methyl]thiolane 1,1-dioxide
SMILESCOc1ccc(C(Br)C2CCS(=O)(=O)C2)cc1F
InChIInChI=1S/C12H14BrFO3S/c1-17-11-3-2-8(6-10(11)14)12(13)9-4-5-18(15,16)7-9/h2-3,6,9,12H,4-5,7H2,1H3
InChIKeyXRMGAYCANZIPPW-UHFFFAOYSA-N
MW337.21 g/mol
LogP2.70
Rot. Bonds3

About 3-[bromo-(3-fluoro-4-methoxyphenyl)methyl]thiolane 1,1-dioxide

3-[bromo-(3-fluoro-4-methoxyphenyl)methyl]thiolane 1,1-dioxide (PubChem CID 64906863) has the molecular formula C12H14BrFO3S and a molecular weight of 337.21 g/mol. Its IUPAC name is 3-[bromo-(3-fluoro-4-methoxyphenyl)methyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[bromo-(3-fluoro-4-methoxyphenyl)methyl]thiolane 1,1-dioxide
PubChem CID64906863
Molecular FormulaC12H14BrFO3S
Molecular Weight337.21 g/mol
Exact Mass335.98
IUPAC Name3-[bromo-(3-fluoro-4-methoxyphenyl)methyl]thiolane 1,1-dioxide
SMILESCOc1ccc(C(Br)C2CCS(=O)(=O)C2)cc1F
InChIInChI=1S/C12H14BrFO3S/c1-17-11-3-2-8(6-10(11)14)12(13)9-4-5-18(15,16)7-9/h2-3,6,9,12H,4-5,7H2,1H3
InChIKeyXRMGAYCANZIPPW-UHFFFAOYSA-N
XLogP2.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.21
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[bromo-(3-fluoro-4-methoxyphenyl)methyl]thiolane 1,1-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[bromo-(3-fluoro-4-methoxyphenyl)methyl]thiolane 1,1-dioxide?
The IUPAC name of 3-[bromo-(3-fluoro-4-methoxyphenyl)methyl]thiolane 1,1-dioxide (CID 64906863) is 3-[bromo-(3-fluoro-4-methoxyphenyl)methyl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[bromo-(3-fluoro-4-methoxyphenyl)methyl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[bromo-(3-fluoro-4-methoxyphenyl)methyl]thiolane 1,1-dioxide is COc1ccc(C(Br)C2CCS(=O)(=O)C2)cc1F.
What is the InChIKey of 3-[bromo-(3-fluoro-4-methoxyphenyl)methyl]thiolane 1,1-dioxide?
The InChIKey is XRMGAYCANZIPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFO3S/c1-17-11-3-2-8(6-10(11)14)12(13)9-4-5-18(15,16)7-9/h2-3,6,9,12H,4-5,7H2,1H3.
What are the key properties of 3-[bromo-(3-fluoro-4-methoxyphenyl)methyl]thiolane 1,1-dioxide?
3-[bromo-(3-fluoro-4-methoxyphenyl)methyl]thiolane 1,1-dioxide has a molecular weight of 337.21 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bromo-(3-fluoro-4-methoxyphenyl)methyl]thiolane 1,1-dioxide is sourced from PubChem (CID 64906863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).