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

C13H22Br2O2S — CID 79453015

IUPAC3-[1-bromo-2-(bromomethyl)-3-cyclopentylpropan-2-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C(CBr)(CBr)CC2CCCC2)C1
InChIInChI=1S/C13H22Br2O2S/c14-9-13(10-15,7-11-3-1-2-4-11)12-5-6-18(16,17)8-12/h11-12H,1-10H2
InChIKeyUDAZUDAVIJQRNE-UHFFFAOYSA-N
MW402.19 g/mol
LogP3.78
Rot. Bonds5

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

3-[1-bromo-2-(bromomethyl)-3-cyclopentylpropan-2-yl]thiolane 1,1-dioxide (PubChem CID 79453015) has the molecular formula C13H22Br2O2S and a molecular weight of 402.19 g/mol. Its IUPAC name is 3-[1-bromo-2-(bromomethyl)-3-cyclopentylpropan-2-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[1-bromo-2-(bromomethyl)-3-cyclopentylpropan-2-yl]thiolane 1,1-dioxide
PubChem CID79453015
Molecular FormulaC13H22Br2O2S
Molecular Weight402.19 g/mol
Exact Mass399.97
IUPAC Name3-[1-bromo-2-(bromomethyl)-3-cyclopentylpropan-2-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C(CBr)(CBr)CC2CCCC2)C1
InChIInChI=1S/C13H22Br2O2S/c14-9-13(10-15,7-11-3-1-2-4-11)12-5-6-18(16,17)8-12/h11-12H,1-10H2
InChIKeyUDAZUDAVIJQRNE-UHFFFAOYSA-N
XLogP3.78
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.19
LogP ≤ 53.78
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)-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]thiolane 1,1-dioxide
CID 112592545
3-[1-bromo-2-(bromomethyl)-6-methylheptan-2-yl]thiolane 1,1-dioxide
CID 83168418
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
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
2-(1,1-dioxothiolan-3-yl)-2-(oxolan-2-ylmethyl)propane-1,3-diol
CID 79450081
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-(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-[1,3-dibromo-2-[(3-bromo-4-fluorophenyl)methyl]propan-2-yl]thiolane 1,1-dioxide
CID 79445320
3-[1-bromo-2-(bromomethyl)-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-yl]thiolane 1,1-dioxide
CID 79453443

Frequently Asked Questions

What is the IUPAC name of 3-[1-bromo-2-(bromomethyl)-3-cyclopentylpropan-2-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[1-bromo-2-(bromomethyl)-3-cyclopentylpropan-2-yl]thiolane 1,1-dioxide (CID 79453015) is 3-[1-bromo-2-(bromomethyl)-3-cyclopentylpropan-2-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[1-bromo-2-(bromomethyl)-3-cyclopentylpropan-2-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[1-bromo-2-(bromomethyl)-3-cyclopentylpropan-2-yl]thiolane 1,1-dioxide is O=S1(=O)CCC(C(CBr)(CBr)CC2CCCC2)C1.
What is the InChIKey of 3-[1-bromo-2-(bromomethyl)-3-cyclopentylpropan-2-yl]thiolane 1,1-dioxide?
The InChIKey is UDAZUDAVIJQRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22Br2O2S/c14-9-13(10-15,7-11-3-1-2-4-11)12-5-6-18(16,17)8-12/h11-12H,1-10H2.
What are the key properties of 3-[1-bromo-2-(bromomethyl)-3-cyclopentylpropan-2-yl]thiolane 1,1-dioxide?
3-[1-bromo-2-(bromomethyl)-3-cyclopentylpropan-2-yl]thiolane 1,1-dioxide has a molecular weight of 402.19 g/mol, XLogP of 3.78, 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-cyclopentylpropan-2-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 79453015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).