3-[bromo-[3-(difluoromethyl)phenyl]methyl]thiolane 1,1-dioxide

C12H13BrF2O2S — CID 115528230

IUPAC3-[bromo-[3-(difluoromethyl)phenyl]methyl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C(Br)c2cccc(C(F)F)c2)C1
InChIInChI=1S/C12H13BrF2O2S/c13-11(10-4-5-18(16,17)7-10)8-2-1-3-9(6-8)12(14)15/h1-3,6,10-12H,4-5,7H2
InChIKeySQUBRGAMSNUYIR-UHFFFAOYSA-N
MW339.20 g/mol
LogP3.49
Rot. Bonds3

About 3-[bromo-[3-(difluoromethyl)phenyl]methyl]thiolane 1,1-dioxide

3-[bromo-[3-(difluoromethyl)phenyl]methyl]thiolane 1,1-dioxide (PubChem CID 115528230) has the molecular formula C12H13BrF2O2S and a molecular weight of 339.20 g/mol. Its IUPAC name is 3-[bromo-[3-(difluoromethyl)phenyl]methyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[bromo-[3-(difluoromethyl)phenyl]methyl]thiolane 1,1-dioxide
PubChem CID115528230
Molecular FormulaC12H13BrF2O2S
Molecular Weight339.20 g/mol
Exact Mass337.98
IUPAC Name3-[bromo-[3-(difluoromethyl)phenyl]methyl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C(Br)c2cccc(C(F)F)c2)C1
InChIInChI=1S/C12H13BrF2O2S/c13-11(10-4-5-18(16,17)7-10)8-2-1-3-9(6-8)12(14)15/h1-3,6,10-12H,4-5,7H2
InChIKeySQUBRGAMSNUYIR-UHFFFAOYSA-N
XLogP3.49
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.20
LogP ≤ 53.49
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

3-[bromo-[3-(trifluoromethoxy)phenyl]methyl]thiolane 1,1-dioxide
CID 107105095
3-[bromo-(3-chloro-4-methylphenyl)methyl]thiolane 1,1-dioxide
CID 106818211
5-[bromo-(1,1-dioxothiolan-3-yl)methyl]-1,3-dihydroindol-2-one
CID 64905202
3-[bromo-(3,4-diethoxyphenyl)methyl]thiolane 1,1-dioxide
CID 64904795
1-[3-[1-(1,1-dioxothiolan-3-yl)ethyl]phenyl]ethanone
CID 115049569
3-[bromo-(4-fluoro-2-methylphenyl)methyl]thiolane 1,1-dioxide
CID 55040190
3-[2-bromo-1-(3-methylphenyl)ethyl]thiolane 1,1-dioxide
CID 79422119
3-[bromo-(2,5-diethylphenyl)methyl]thiolane 1,1-dioxide
CID 64905612
3-[bromo-(2,4-difluoro-5-methylphenyl)methyl]thiolane 1,1-dioxide
CID 79730338
N-[2-(3-bromophenyl)-2-(1,1-dioxothiolan-3-yl)ethyl]-2-methylpropan-1-amine
CID 79430224
3-[bromo-(4-chloro-2,5-dimethylphenyl)methyl]thiolane 1,1-dioxide
CID 64906026
4-[(1,1-dioxothiolan-3-yl)-fluoromethyl]benzaldehyde
CID 115047789

Frequently Asked Questions

What is the IUPAC name of 3-[bromo-[3-(difluoromethyl)phenyl]methyl]thiolane 1,1-dioxide?
The IUPAC name of 3-[bromo-[3-(difluoromethyl)phenyl]methyl]thiolane 1,1-dioxide (CID 115528230) is 3-[bromo-[3-(difluoromethyl)phenyl]methyl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[bromo-[3-(difluoromethyl)phenyl]methyl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[bromo-[3-(difluoromethyl)phenyl]methyl]thiolane 1,1-dioxide is O=S1(=O)CCC(C(Br)c2cccc(C(F)F)c2)C1.
What is the InChIKey of 3-[bromo-[3-(difluoromethyl)phenyl]methyl]thiolane 1,1-dioxide?
The InChIKey is SQUBRGAMSNUYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF2O2S/c13-11(10-4-5-18(16,17)7-10)8-2-1-3-9(6-8)12(14)15/h1-3,6,10-12H,4-5,7H2.
What are the key properties of 3-[bromo-[3-(difluoromethyl)phenyl]methyl]thiolane 1,1-dioxide?
3-[bromo-[3-(difluoromethyl)phenyl]methyl]thiolane 1,1-dioxide has a molecular weight of 339.20 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bromo-[3-(difluoromethyl)phenyl]methyl]thiolane 1,1-dioxide is sourced from PubChem (CID 115528230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).