3-[bromo-(2-fluoro-4,5-dimethoxyphenyl)methyl]thiolane 1,1-dioxide

C13H16BrFO4S — CID 64905003

IUPAC3-[bromo-(2-fluoro-4,5-dimethoxyphenyl)methyl]thiolane 1,1-dioxide
SMILESCOc1cc(F)c(C(Br)C2CCS(=O)(=O)C2)cc1OC
InChIInChI=1S/C13H16BrFO4S/c1-18-11-5-9(10(15)6-12(11)19-2)13(14)8-3-4-20(16,17)7-8/h5-6,8,13H,3-4,7H2,1-2H3
InChIKeyZGRMQCBAECYNPY-UHFFFAOYSA-N
MW367.24 g/mol
LogP2.71
Rot. Bonds4

About 3-[bromo-(2-fluoro-4,5-dimethoxyphenyl)methyl]thiolane 1,1-dioxide

3-[bromo-(2-fluoro-4,5-dimethoxyphenyl)methyl]thiolane 1,1-dioxide (PubChem CID 64905003) has the molecular formula C13H16BrFO4S and a molecular weight of 367.24 g/mol. Its IUPAC name is 3-[bromo-(2-fluoro-4,5-dimethoxyphenyl)methyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[bromo-(2-fluoro-4,5-dimethoxyphenyl)methyl]thiolane 1,1-dioxide
PubChem CID64905003
Molecular FormulaC13H16BrFO4S
Molecular Weight367.24 g/mol
Exact Mass365.99
IUPAC Name3-[bromo-(2-fluoro-4,5-dimethoxyphenyl)methyl]thiolane 1,1-dioxide
SMILESCOc1cc(F)c(C(Br)C2CCS(=O)(=O)C2)cc1OC
InChIInChI=1S/C13H16BrFO4S/c1-18-11-5-9(10(15)6-12(11)19-2)13(14)8-3-4-20(16,17)7-8/h5-6,8,13H,3-4,7H2,1-2H3
InChIKeyZGRMQCBAECYNPY-UHFFFAOYSA-N
XLogP2.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.24
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[bromo-(2-fluoro-4,5-dimethoxyphenyl)methyl]thiolane 1,1-dioxide?
The IUPAC name of 3-[bromo-(2-fluoro-4,5-dimethoxyphenyl)methyl]thiolane 1,1-dioxide (CID 64905003) is 3-[bromo-(2-fluoro-4,5-dimethoxyphenyl)methyl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[bromo-(2-fluoro-4,5-dimethoxyphenyl)methyl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[bromo-(2-fluoro-4,5-dimethoxyphenyl)methyl]thiolane 1,1-dioxide is COc1cc(F)c(C(Br)C2CCS(=O)(=O)C2)cc1OC.
What is the InChIKey of 3-[bromo-(2-fluoro-4,5-dimethoxyphenyl)methyl]thiolane 1,1-dioxide?
The InChIKey is ZGRMQCBAECYNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFO4S/c1-18-11-5-9(10(15)6-12(11)19-2)13(14)8-3-4-20(16,17)7-8/h5-6,8,13H,3-4,7H2,1-2H3.
What are the key properties of 3-[bromo-(2-fluoro-4,5-dimethoxyphenyl)methyl]thiolane 1,1-dioxide?
3-[bromo-(2-fluoro-4,5-dimethoxyphenyl)methyl]thiolane 1,1-dioxide has a molecular weight of 367.24 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bromo-(2-fluoro-4,5-dimethoxyphenyl)methyl]thiolane 1,1-dioxide is sourced from PubChem (CID 64905003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).