3-[1-bromo-2-(bromomethyl)-3-(4-iodophenyl)propan-2-yl]thiolane 1,1-dioxide

C14H17Br2IO2S — CID 79452676

IUPAC3-[1-bromo-2-(bromomethyl)-3-(4-iodophenyl)propan-2-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C(CBr)(CBr)Cc2ccc(I)cc2)C1
InChIInChI=1S/C14H17Br2IO2S/c15-9-14(10-16,12-5-6-20(18,19)8-12)7-11-1-3-13(17)4-2-11/h1-4,12H,5-10H2
InChIKeyRJGDRIRDLWLNMX-UHFFFAOYSA-N
MW536.07 g/mol
LogP4.04
Rot. Bonds5

About 3-[1-bromo-2-(bromomethyl)-3-(4-iodophenyl)propan-2-yl]thiolane 1,1-dioxide

3-[1-bromo-2-(bromomethyl)-3-(4-iodophenyl)propan-2-yl]thiolane 1,1-dioxide (PubChem CID 79452676) has the molecular formula C14H17Br2IO2S and a molecular weight of 536.07 g/mol. Its IUPAC name is 3-[1-bromo-2-(bromomethyl)-3-(4-iodophenyl)propan-2-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[1-bromo-2-(bromomethyl)-3-(4-iodophenyl)propan-2-yl]thiolane 1,1-dioxide
PubChem CID79452676
Molecular FormulaC14H17Br2IO2S
Molecular Weight536.07 g/mol
Exact Mass533.84
IUPAC Name3-[1-bromo-2-(bromomethyl)-3-(4-iodophenyl)propan-2-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C(CBr)(CBr)Cc2ccc(I)cc2)C1
InChIInChI=1S/C14H17Br2IO2S/c15-9-14(10-16,12-5-6-20(18,19)8-12)7-11-1-3-13(17)4-2-11/h1-4,12H,5-10H2
InChIKeyRJGDRIRDLWLNMX-UHFFFAOYSA-N
XLogP4.04
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.07
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

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-(3-fluorophenyl)propan-2-yl]thiolane 1,1-dioxide
CID 79453189
3-[1-bromo-2-(bromomethyl)-3-(3-methylphenyl)propan-2-yl]thiolane 1,1-dioxide
CID 79453869
3-[1-bromo-2-(bromomethyl)-3-(2,6-dichlorophenyl)propan-2-yl]thiolane 1,1-dioxide
CID 79445325
3-[1-bromo-2-(bromomethyl)-3-(2-chlorophenyl)propan-2-yl]thiolane 1,1-dioxide
CID 79453868
3-[1-bromo-2-(bromomethyl)-3-(5-ethylthiophen-2-yl)propan-2-yl]thiolane 1,1-dioxide
CID 79453695
3-[1-bromo-2-(bromomethyl)-3-(2-methyl-1,3-thiazol-5-yl)propan-2-yl]thiolane 1,1-dioxide
CID 79453275
3-[1-bromo-2-(bromomethyl)-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-yl]thiolane 1,1-dioxide
CID 79453443
3-[1-bromo-2-(bromomethyl)-3-cyclopentylpropan-2-yl]thiolane 1,1-dioxide
CID 79453015
3-[1-chloro-2-(chloromethyl)-3-(furan-3-yl)propan-2-yl]thiolane 1,1-dioxide
CID 83183035
2-[(3,5-difluorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)propane-1,3-diol
CID 105411056
1-(1,1-dioxothiolan-3-yl)-2-(4-iodophenyl)ethanone
CID 115336298

Frequently Asked Questions

What is the IUPAC name of 3-[1-bromo-2-(bromomethyl)-3-(4-iodophenyl)propan-2-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[1-bromo-2-(bromomethyl)-3-(4-iodophenyl)propan-2-yl]thiolane 1,1-dioxide (CID 79452676) is 3-[1-bromo-2-(bromomethyl)-3-(4-iodophenyl)propan-2-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[1-bromo-2-(bromomethyl)-3-(4-iodophenyl)propan-2-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[1-bromo-2-(bromomethyl)-3-(4-iodophenyl)propan-2-yl]thiolane 1,1-dioxide is O=S1(=O)CCC(C(CBr)(CBr)Cc2ccc(I)cc2)C1.
What is the InChIKey of 3-[1-bromo-2-(bromomethyl)-3-(4-iodophenyl)propan-2-yl]thiolane 1,1-dioxide?
The InChIKey is RJGDRIRDLWLNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Br2IO2S/c15-9-14(10-16,12-5-6-20(18,19)8-12)7-11-1-3-13(17)4-2-11/h1-4,12H,5-10H2.
What are the key properties of 3-[1-bromo-2-(bromomethyl)-3-(4-iodophenyl)propan-2-yl]thiolane 1,1-dioxide?
3-[1-bromo-2-(bromomethyl)-3-(4-iodophenyl)propan-2-yl]thiolane 1,1-dioxide has a molecular weight of 536.07 g/mol, XLogP of 4.04, 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-(4-iodophenyl)propan-2-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 79452676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).