3-[bromo-(2,4-difluoro-5-methylphenyl)methyl]thiolane 1,1-dioxide

C12H13BrF2O2S — CID 79730338

IUPAC3-[bromo-(2,4-difluoro-5-methylphenyl)methyl]thiolane 1,1-dioxide
SMILESCc1cc(C(Br)C2CCS(=O)(=O)C2)c(F)cc1F
InChIInChI=1S/C12H13BrF2O2S/c1-7-4-9(11(15)5-10(7)14)12(13)8-2-3-18(16,17)6-8/h4-5,8,12H,2-3,6H2,1H3
InChIKeyDLVONDJYPLCBTA-UHFFFAOYSA-N
MW339.20 g/mol
LogP3.14
Rot. Bonds2

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

3-[bromo-(2,4-difluoro-5-methylphenyl)methyl]thiolane 1,1-dioxide (PubChem CID 79730338) has the molecular formula C12H13BrF2O2S and a molecular weight of 339.20 g/mol. Its IUPAC name is 3-[bromo-(2,4-difluoro-5-methylphenyl)methyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[bromo-(2,4-difluoro-5-methylphenyl)methyl]thiolane 1,1-dioxide
PubChem CID79730338
Molecular FormulaC12H13BrF2O2S
Molecular Weight339.20 g/mol
Exact Mass337.98
IUPAC Name3-[bromo-(2,4-difluoro-5-methylphenyl)methyl]thiolane 1,1-dioxide
SMILESCc1cc(C(Br)C2CCS(=O)(=O)C2)c(F)cc1F
InChIInChI=1S/C12H13BrF2O2S/c1-7-4-9(11(15)5-10(7)14)12(13)8-2-3-18(16,17)6-8/h4-5,8,12H,2-3,6H2,1H3
InChIKeyDLVONDJYPLCBTA-UHFFFAOYSA-N
XLogP3.14
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 ≤ 53.14
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-(4-fluoro-2-methylphenyl)methyl]thiolane 1,1-dioxide
CID 55040190
3-[bromo-(4-chloro-2,5-dimethylphenyl)methyl]thiolane 1,1-dioxide
CID 64906026
1-[bromo-(4-tert-butylcyclohexyl)methyl]-2,4-difluoro-5-methylbenzene
CID 79725017
3-[bromo-(3-chloro-4-methylphenyl)methyl]thiolane 1,1-dioxide
CID 106818211
(1,1-dioxothiolan-3-yl)-(5-fluoro-2-methylphenyl)methanamine
CID 115336531
3-[bromo-(2-chloro-4,5-dimethoxyphenyl)methyl]thiolane 1,1-dioxide
CID 64906024
3-[bromo-(2,5-diethylphenyl)methyl]thiolane 1,1-dioxide
CID 64905612
3-[(4-bromo-2,5-difluorophenyl)-chloromethyl]thiolane 1,1-dioxide
CID 64905816
1-(1-bromo-2-cyclopentylethyl)-2,4-difluoro-5-methylbenzene
CID 79730955
3-[bromo-[3-(difluoromethyl)phenyl]methyl]thiolane 1,1-dioxide
CID 115528230
(2,6-difluoro-3-methylphenyl)-(1,1-dioxothiolan-3-yl)methanol
CID 82823031
3-[bromo-(3,4-diethoxyphenyl)methyl]thiolane 1,1-dioxide
CID 64904795

Frequently Asked Questions

What is the IUPAC name of 3-[bromo-(2,4-difluoro-5-methylphenyl)methyl]thiolane 1,1-dioxide?
The IUPAC name of 3-[bromo-(2,4-difluoro-5-methylphenyl)methyl]thiolane 1,1-dioxide (CID 79730338) is 3-[bromo-(2,4-difluoro-5-methylphenyl)methyl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[bromo-(2,4-difluoro-5-methylphenyl)methyl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[bromo-(2,4-difluoro-5-methylphenyl)methyl]thiolane 1,1-dioxide is Cc1cc(C(Br)C2CCS(=O)(=O)C2)c(F)cc1F.
What is the InChIKey of 3-[bromo-(2,4-difluoro-5-methylphenyl)methyl]thiolane 1,1-dioxide?
The InChIKey is DLVONDJYPLCBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF2O2S/c1-7-4-9(11(15)5-10(7)14)12(13)8-2-3-18(16,17)6-8/h4-5,8,12H,2-3,6H2,1H3.
What are the key properties of 3-[bromo-(2,4-difluoro-5-methylphenyl)methyl]thiolane 1,1-dioxide?
3-[bromo-(2,4-difluoro-5-methylphenyl)methyl]thiolane 1,1-dioxide has a molecular weight of 339.20 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bromo-(2,4-difluoro-5-methylphenyl)methyl]thiolane 1,1-dioxide is sourced from PubChem (CID 79730338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).