2-[bromo-(3,4-difluorophenyl)methyl]thiane 1,1-dioxide

C12H13BrF2O2S — CID 104521488

IUPAC2-[bromo-(3,4-difluorophenyl)methyl]thiane 1,1-dioxide
SMILESO=S1(=O)CCCCC1C(Br)c1ccc(F)c(F)c1
InChIInChI=1S/C12H13BrF2O2S/c13-12(8-4-5-9(14)10(15)7-8)11-3-1-2-6-18(11,16)17/h4-5,7,11-12H,1-3,6H2
InChIKeyQWJLALIQKJBOLF-UHFFFAOYSA-N
MW339.20 g/mol
LogP3.37
Rot. Bonds2

About 2-[bromo-(3,4-difluorophenyl)methyl]thiane 1,1-dioxide

2-[bromo-(3,4-difluorophenyl)methyl]thiane 1,1-dioxide (PubChem CID 104521488) has the molecular formula C12H13BrF2O2S and a molecular weight of 339.20 g/mol. Its IUPAC name is 2-[bromo-(3,4-difluorophenyl)methyl]thiane 1,1-dioxide.

Molecular Properties

Compound Name2-[bromo-(3,4-difluorophenyl)methyl]thiane 1,1-dioxide
PubChem CID104521488
Molecular FormulaC12H13BrF2O2S
Molecular Weight339.20 g/mol
Exact Mass337.98
IUPAC Name2-[bromo-(3,4-difluorophenyl)methyl]thiane 1,1-dioxide
SMILESO=S1(=O)CCCCC1C(Br)c1ccc(F)c(F)c1
InChIInChI=1S/C12H13BrF2O2S/c13-12(8-4-5-9(14)10(15)7-8)11-3-1-2-6-18(11,16)17/h4-5,7,11-12H,1-3,6H2
InChIKeyQWJLALIQKJBOLF-UHFFFAOYSA-N
XLogP3.37
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.20
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[bromo-(4-fluoro-3-methylphenyl)methyl]thiane 1,1-dioxide
CID 104521652
2-[bromo-(2-fluoro-4,5-dimethoxyphenyl)methyl]thiane 1,1-dioxide
CID 104521585
4-[bromo-(2-methylcyclopentyl)methyl]-1,2-difluorobenzene
CID 107182232
2-[(4-bromophenyl)-chloromethyl]thiane 1,1-dioxide
CID 104521284
2-[bromo-(4,5-dibromothiophen-2-yl)methyl]thiane 1,1-dioxide
CID 104521679
4-(1-bromo-2-cyclopentylethyl)-1,2-difluorobenzene
CID 63439985
2-[bromo-(2,5-dimethylthiophen-3-yl)methyl]thiane 1,1-dioxide
CID 104521500
(3-chloro-4-methylphenyl)-(1,1-dioxothian-2-yl)methanol
CID 107562253
2-[chloro-(3,4-dimethylphenyl)methyl]thiane 1,1-dioxide
CID 104521271
2-[1-benzothiophen-3-yl(bromo)methyl]thiane 1,1-dioxide
CID 104521507
2-[chloro-(2,5-difluoro-4-methylphenyl)methyl]thiane 1,1-dioxide
CID 104521661
2-(2-bromo-5-fluorophenyl)-1-(1,1-dioxothian-2-yl)ethanamine
CID 115843641

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(3,4-difluorophenyl)methyl]thiane 1,1-dioxide?
The IUPAC name of 2-[bromo-(3,4-difluorophenyl)methyl]thiane 1,1-dioxide (CID 104521488) is 2-[bromo-(3,4-difluorophenyl)methyl]thiane 1,1-dioxide.
What is the SMILES notation for 2-[bromo-(3,4-difluorophenyl)methyl]thiane 1,1-dioxide?
The canonical SMILES for 2-[bromo-(3,4-difluorophenyl)methyl]thiane 1,1-dioxide is O=S1(=O)CCCCC1C(Br)c1ccc(F)c(F)c1.
What is the InChIKey of 2-[bromo-(3,4-difluorophenyl)methyl]thiane 1,1-dioxide?
The InChIKey is QWJLALIQKJBOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF2O2S/c13-12(8-4-5-9(14)10(15)7-8)11-3-1-2-6-18(11,16)17/h4-5,7,11-12H,1-3,6H2.
What are the key properties of 2-[bromo-(3,4-difluorophenyl)methyl]thiane 1,1-dioxide?
2-[bromo-(3,4-difluorophenyl)methyl]thiane 1,1-dioxide has a molecular weight of 339.20 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(3,4-difluorophenyl)methyl]thiane 1,1-dioxide is sourced from PubChem (CID 104521488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).