3-[1-bromo-2-(bromomethyl)-3-(3-fluorophenyl)propan-2-yl]thiolane 1,1-dioxide

C14H17Br2FO2S — CID 79453189

IUPAC3-[1-bromo-2-(bromomethyl)-3-(3-fluorophenyl)propan-2-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C(CBr)(CBr)Cc2cccc(F)c2)C1
InChIInChI=1S/C14H17Br2FO2S/c15-9-14(10-16,12-4-5-20(18,19)8-12)7-11-2-1-3-13(17)6-11/h1-3,6,12H,4-5,7-10H2
InChIKeyHKVRLLOKKQAKHM-UHFFFAOYSA-N
MW428.16 g/mol
LogP3.58
Rot. Bonds5

About 3-[1-bromo-2-(bromomethyl)-3-(3-fluorophenyl)propan-2-yl]thiolane 1,1-dioxide

3-[1-bromo-2-(bromomethyl)-3-(3-fluorophenyl)propan-2-yl]thiolane 1,1-dioxide (PubChem CID 79453189) has the molecular formula C14H17Br2FO2S and a molecular weight of 428.16 g/mol. Its IUPAC name is 3-[1-bromo-2-(bromomethyl)-3-(3-fluorophenyl)propan-2-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[1-bromo-2-(bromomethyl)-3-(3-fluorophenyl)propan-2-yl]thiolane 1,1-dioxide
PubChem CID79453189
Molecular FormulaC14H17Br2FO2S
Molecular Weight428.16 g/mol
Exact Mass425.93
IUPAC Name3-[1-bromo-2-(bromomethyl)-3-(3-fluorophenyl)propan-2-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C(CBr)(CBr)Cc2cccc(F)c2)C1
InChIInChI=1S/C14H17Br2FO2S/c15-9-14(10-16,12-4-5-20(18,19)8-12)7-11-2-1-3-13(17)6-11/h1-3,6,12H,4-5,7-10H2
InChIKeyHKVRLLOKKQAKHM-UHFFFAOYSA-N
XLogP3.58
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.16
LogP ≤ 53.58
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-[1-bromo-2-(bromomethyl)-3-(3-methylphenyl)propan-2-yl]thiolane 1,1-dioxide
CID 79453869
3-[1,3-dibromo-2-[(3-bromo-4-fluorophenyl)methyl]propan-2-yl]thiolane 1,1-dioxide
CID 79445320
3-[1-bromo-2-(bromomethyl)-3-(2,6-dichlorophenyl)propan-2-yl]thiolane 1,1-dioxide
CID 79445325
3-[1-bromo-2-(bromomethyl)-3-(4-iodophenyl)propan-2-yl]thiolane 1,1-dioxide
CID 79452676
2-[(3,5-difluorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)propane-1,3-diol
CID 105411056
3-[1-bromo-2-(bromomethyl)-3-(2-chlorophenyl)propan-2-yl]thiolane 1,1-dioxide
CID 79453868
3-[1-chloro-2-(chloromethyl)-3-(2,5-difluorophenyl)propan-2-yl]thiolane 1,1-dioxide
CID 79446030
N-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenyl)acetamide
CID 51240347
1-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]-3-fluorobenzene
CID 112571036
2-[(2-chloro-4-fluorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)propane-1,3-diol
CID 79443734
3-[1-bromo-2-(bromomethyl)-3-(2-methyl-1,3-thiazol-5-yl)propan-2-yl]thiolane 1,1-dioxide
CID 79453275
1-bromo-3-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]benzene
CID 112571168

Frequently Asked Questions

What is the IUPAC name of 3-[1-bromo-2-(bromomethyl)-3-(3-fluorophenyl)propan-2-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[1-bromo-2-(bromomethyl)-3-(3-fluorophenyl)propan-2-yl]thiolane 1,1-dioxide (CID 79453189) is 3-[1-bromo-2-(bromomethyl)-3-(3-fluorophenyl)propan-2-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[1-bromo-2-(bromomethyl)-3-(3-fluorophenyl)propan-2-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[1-bromo-2-(bromomethyl)-3-(3-fluorophenyl)propan-2-yl]thiolane 1,1-dioxide is O=S1(=O)CCC(C(CBr)(CBr)Cc2cccc(F)c2)C1.
What is the InChIKey of 3-[1-bromo-2-(bromomethyl)-3-(3-fluorophenyl)propan-2-yl]thiolane 1,1-dioxide?
The InChIKey is HKVRLLOKKQAKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Br2FO2S/c15-9-14(10-16,12-4-5-20(18,19)8-12)7-11-2-1-3-13(17)6-11/h1-3,6,12H,4-5,7-10H2.
What are the key properties of 3-[1-bromo-2-(bromomethyl)-3-(3-fluorophenyl)propan-2-yl]thiolane 1,1-dioxide?
3-[1-bromo-2-(bromomethyl)-3-(3-fluorophenyl)propan-2-yl]thiolane 1,1-dioxide has a molecular weight of 428.16 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-bromo-2-(bromomethyl)-3-(3-fluorophenyl)propan-2-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 79453189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).