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

C13H16BrFO2S — CID 104521652

IUPAC2-[bromo-(4-fluoro-3-methylphenyl)methyl]thiane 1,1-dioxide
SMILESCc1cc(C(Br)C2CCCCS2(=O)=O)ccc1F
InChIInChI=1S/C13H16BrFO2S/c1-9-8-10(5-6-11(9)15)13(14)12-4-2-3-7-18(12,16)17/h5-6,8,12-13H,2-4,7H2,1H3
InChIKeyRLJNQJRLZPJNJL-UHFFFAOYSA-N
MW335.24 g/mol
LogP3.54
Rot. Bonds2

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

2-[bromo-(4-fluoro-3-methylphenyl)methyl]thiane 1,1-dioxide (PubChem CID 104521652) has the molecular formula C13H16BrFO2S and a molecular weight of 335.24 g/mol. Its IUPAC name is 2-[bromo-(4-fluoro-3-methylphenyl)methyl]thiane 1,1-dioxide.

Molecular Properties

Compound Name2-[bromo-(4-fluoro-3-methylphenyl)methyl]thiane 1,1-dioxide
PubChem CID104521652
Molecular FormulaC13H16BrFO2S
Molecular Weight335.24 g/mol
Exact Mass334.00
IUPAC Name2-[bromo-(4-fluoro-3-methylphenyl)methyl]thiane 1,1-dioxide
SMILESCc1cc(C(Br)C2CCCCS2(=O)=O)ccc1F
InChIInChI=1S/C13H16BrFO2S/c1-9-8-10(5-6-11(9)15)13(14)12-4-2-3-7-18(12,16)17/h5-6,8,12-13H,2-4,7H2,1H3
InChIKeyRLJNQJRLZPJNJL-UHFFFAOYSA-N
XLogP3.54
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.24
LogP ≤ 53.54
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-(3,4-difluorophenyl)methyl]thiane 1,1-dioxide
CID 104521488
2-[chloro-(3,4-dimethylphenyl)methyl]thiane 1,1-dioxide
CID 104521271
2-[bromo-(2,5-dimethylthiophen-3-yl)methyl]thiane 1,1-dioxide
CID 104521500
2-[chloro-(2,5-difluoro-4-methylphenyl)methyl]thiane 1,1-dioxide
CID 104521661
1-(1,1-dioxothian-2-yl)-1-(4-fluoro-3,5-dimethylphenyl)-N-methylmethanamine
CID 104518931
3-amino-2-(3,4-dimethylphenyl)-1-(1,1-dioxothian-2-yl)propan-1-ol
CID 104522717
4-[bromo-(2-methylcyclopropyl)methyl]-1-fluoro-2-methylbenzene
CID 79746904
(1,1-dioxothian-2-yl)-(2-fluoro-4,6-dimethylphenyl)methanamine
CID 106883860
(3-chloro-4-methylphenyl)-(1,1-dioxothian-2-yl)methanol
CID 107562253
cyclopentyl-(4-fluoro-3-methylphenyl)methanol
CID 60929105
1-(1,1-dioxothian-2-yl)-2-(4-fluoro-2-methylphenyl)ethanol
CID 115838262
(S)-cyclohexyl-(4-fluoro-3-methylphenyl)methanamine
CID 39244944

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(4-fluoro-3-methylphenyl)methyl]thiane 1,1-dioxide?
The IUPAC name of 2-[bromo-(4-fluoro-3-methylphenyl)methyl]thiane 1,1-dioxide (CID 104521652) is 2-[bromo-(4-fluoro-3-methylphenyl)methyl]thiane 1,1-dioxide.
What is the SMILES notation for 2-[bromo-(4-fluoro-3-methylphenyl)methyl]thiane 1,1-dioxide?
The canonical SMILES for 2-[bromo-(4-fluoro-3-methylphenyl)methyl]thiane 1,1-dioxide is Cc1cc(C(Br)C2CCCCS2(=O)=O)ccc1F.
What is the InChIKey of 2-[bromo-(4-fluoro-3-methylphenyl)methyl]thiane 1,1-dioxide?
The InChIKey is RLJNQJRLZPJNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFO2S/c1-9-8-10(5-6-11(9)15)13(14)12-4-2-3-7-18(12,16)17/h5-6,8,12-13H,2-4,7H2,1H3.
What are the key properties of 2-[bromo-(4-fluoro-3-methylphenyl)methyl]thiane 1,1-dioxide?
2-[bromo-(4-fluoro-3-methylphenyl)methyl]thiane 1,1-dioxide has a molecular weight of 335.24 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(4-fluoro-3-methylphenyl)methyl]thiane 1,1-dioxide is sourced from PubChem (CID 104521652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).