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

C14H18BrFO4S — CID 104521585

IUPAC2-[bromo-(2-fluoro-4,5-dimethoxyphenyl)methyl]thiane 1,1-dioxide
SMILESCOc1cc(F)c(C(Br)C2CCCCS2(=O)=O)cc1OC
InChIInChI=1S/C14H18BrFO4S/c1-19-11-7-9(10(16)8-12(11)20-2)14(15)13-5-3-4-6-21(13,17)18/h7-8,13-14H,3-6H2,1-2H3
InChIKeyJLWAAUKSGCHSLS-UHFFFAOYSA-N
MW381.26 g/mol
LogP3.25
Rot. Bonds4

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

2-[bromo-(2-fluoro-4,5-dimethoxyphenyl)methyl]thiane 1,1-dioxide (PubChem CID 104521585) has the molecular formula C14H18BrFO4S and a molecular weight of 381.26 g/mol. Its IUPAC name is 2-[bromo-(2-fluoro-4,5-dimethoxyphenyl)methyl]thiane 1,1-dioxide.

Molecular Properties

Compound Name2-[bromo-(2-fluoro-4,5-dimethoxyphenyl)methyl]thiane 1,1-dioxide
PubChem CID104521585
Molecular FormulaC14H18BrFO4S
Molecular Weight381.26 g/mol
Exact Mass380.01
IUPAC Name2-[bromo-(2-fluoro-4,5-dimethoxyphenyl)methyl]thiane 1,1-dioxide
SMILESCOc1cc(F)c(C(Br)C2CCCCS2(=O)=O)cc1OC
InChIInChI=1S/C14H18BrFO4S/c1-19-11-7-9(10(16)8-12(11)20-2)14(15)13-5-3-4-6-21(13,17)18/h7-8,13-14H,3-6H2,1-2H3
InChIKeyJLWAAUKSGCHSLS-UHFFFAOYSA-N
XLogP3.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.26
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4,5-dimethoxy-2-methylphenyl)-(1,1-dioxothian-2-yl)methanamine
CID 104518749
2-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]thiane 1,1-dioxide
CID 104521373
2-[bromo-(4-fluoro-3-methylphenyl)methyl]thiane 1,1-dioxide
CID 104521652
2-[chloro-(5-fluoro-2-methoxyphenyl)methyl]thiane 1,1-dioxide
CID 104521361
2-[bromo-(2,5-dimethylthiophen-3-yl)methyl]thiane 1,1-dioxide
CID 104521500
[2-bromo-2-(2-fluoro-4,5-dimethoxyphenyl)ethyl]cycloheptane
CID 114458761
2-[chloro-(2,5-difluoro-4-methylphenyl)methyl]thiane 1,1-dioxide
CID 104521661
(5-bromo-2-methoxyphenyl)-(1,1-dioxothian-2-yl)methanamine
CID 104518399
1-(5-chloro-2-methoxyphenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine
CID 104545857
(2,4-dimethoxyphenyl)-(1,1-dioxothian-2-yl)methanamine
CID 104518335
2-[chloro-(2,5-dimethoxyphenyl)methyl]thiane 1,1-dioxide
CID 104521297
[(5-chloro-2-methoxyphenyl)-(1,1-dioxothian-2-yl)methyl]hydrazine
CID 105300920

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(2-fluoro-4,5-dimethoxyphenyl)methyl]thiane 1,1-dioxide?
The IUPAC name of 2-[bromo-(2-fluoro-4,5-dimethoxyphenyl)methyl]thiane 1,1-dioxide (CID 104521585) is 2-[bromo-(2-fluoro-4,5-dimethoxyphenyl)methyl]thiane 1,1-dioxide.
What is the SMILES notation for 2-[bromo-(2-fluoro-4,5-dimethoxyphenyl)methyl]thiane 1,1-dioxide?
The canonical SMILES for 2-[bromo-(2-fluoro-4,5-dimethoxyphenyl)methyl]thiane 1,1-dioxide is COc1cc(F)c(C(Br)C2CCCCS2(=O)=O)cc1OC.
What is the InChIKey of 2-[bromo-(2-fluoro-4,5-dimethoxyphenyl)methyl]thiane 1,1-dioxide?
The InChIKey is JLWAAUKSGCHSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFO4S/c1-19-11-7-9(10(16)8-12(11)20-2)14(15)13-5-3-4-6-21(13,17)18/h7-8,13-14H,3-6H2,1-2H3.
What are the key properties of 2-[bromo-(2-fluoro-4,5-dimethoxyphenyl)methyl]thiane 1,1-dioxide?
2-[bromo-(2-fluoro-4,5-dimethoxyphenyl)methyl]thiane 1,1-dioxide has a molecular weight of 381.26 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(2-fluoro-4,5-dimethoxyphenyl)methyl]thiane 1,1-dioxide is sourced from PubChem (CID 104521585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).