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

C12H14BrFO2S — CID 55040190

IUPAC3-[bromo-(4-fluoro-2-methylphenyl)methyl]thiolane 1,1-dioxide
SMILESCc1cc(F)ccc1C(Br)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H14BrFO2S/c1-8-6-10(14)2-3-11(8)12(13)9-4-5-17(15,16)7-9/h2-3,6,9,12H,4-5,7H2,1H3
InChIKeySMHCJEZFJIYLGF-UHFFFAOYSA-N
MW321.21 g/mol
LogP3.00
Rot. Bonds2

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

3-[bromo-(4-fluoro-2-methylphenyl)methyl]thiolane 1,1-dioxide (PubChem CID 55040190) has the molecular formula C12H14BrFO2S and a molecular weight of 321.21 g/mol. Its IUPAC name is 3-[bromo-(4-fluoro-2-methylphenyl)methyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[bromo-(4-fluoro-2-methylphenyl)methyl]thiolane 1,1-dioxide
PubChem CID55040190
Molecular FormulaC12H14BrFO2S
Molecular Weight321.21 g/mol
Exact Mass319.99
IUPAC Name3-[bromo-(4-fluoro-2-methylphenyl)methyl]thiolane 1,1-dioxide
SMILESCc1cc(F)ccc1C(Br)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H14BrFO2S/c1-8-6-10(14)2-3-11(8)12(13)9-4-5-17(15,16)7-9/h2-3,6,9,12H,4-5,7H2,1H3
InChIKeySMHCJEZFJIYLGF-UHFFFAOYSA-N
XLogP3.00
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.21
LogP ≤ 53.00
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-(2,4-difluoro-5-methylphenyl)methyl]thiolane 1,1-dioxide
CID 79730338
3-[bromo-(4-chloro-2,5-dimethylphenyl)methyl]thiolane 1,1-dioxide
CID 64906026
(1,1-dioxothiolan-3-yl)-(5-fluoro-2-methylphenyl)methanamine
CID 115336531
[1-(1,1-dioxothiolan-3-yl)-2-(4-fluoro-2-methylphenyl)ethyl]hydrazine
CID 105258993
2-(1,1-dioxothiolan-3-yl)-3-(4-fluoro-2-methylphenyl)propanoic acid
CID 114346556
3-[bromo-(3-chloro-4-methylphenyl)methyl]thiolane 1,1-dioxide
CID 106818211
3-[bromo-(2,5-diethylphenyl)methyl]thiolane 1,1-dioxide
CID 64905612
N-[2-(1,1-dioxothiolan-3-yl)-1-(4-fluoro-2-methylphenyl)ethyl]propan-1-amine
CID 105142731
1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(5-fluoro-2-methylphenyl)ethanamine
CID 105374247
N-[(4-fluoro-2-methylphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 62125242
3-[bromo-[3-(difluoromethyl)phenyl]methyl]thiolane 1,1-dioxide
CID 115528230
3-[bromo-(2-chloro-4,5-dimethoxyphenyl)methyl]thiolane 1,1-dioxide
CID 64906024

Frequently Asked Questions

What is the IUPAC name of 3-[bromo-(4-fluoro-2-methylphenyl)methyl]thiolane 1,1-dioxide?
The IUPAC name of 3-[bromo-(4-fluoro-2-methylphenyl)methyl]thiolane 1,1-dioxide (CID 55040190) is 3-[bromo-(4-fluoro-2-methylphenyl)methyl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[bromo-(4-fluoro-2-methylphenyl)methyl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[bromo-(4-fluoro-2-methylphenyl)methyl]thiolane 1,1-dioxide is Cc1cc(F)ccc1C(Br)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[bromo-(4-fluoro-2-methylphenyl)methyl]thiolane 1,1-dioxide?
The InChIKey is SMHCJEZFJIYLGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFO2S/c1-8-6-10(14)2-3-11(8)12(13)9-4-5-17(15,16)7-9/h2-3,6,9,12H,4-5,7H2,1H3.
What are the key properties of 3-[bromo-(4-fluoro-2-methylphenyl)methyl]thiolane 1,1-dioxide?
3-[bromo-(4-fluoro-2-methylphenyl)methyl]thiolane 1,1-dioxide has a molecular weight of 321.21 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bromo-(4-fluoro-2-methylphenyl)methyl]thiolane 1,1-dioxide is sourced from PubChem (CID 55040190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).