3-[1-bromo-2-(bromomethyl)-6-methylheptan-2-yl]thiolane 1,1-dioxide

C13H24Br2O2S — CID 83168418

IUPAC3-[1-bromo-2-(bromomethyl)-6-methylheptan-2-yl]thiolane 1,1-dioxide
SMILESCC(C)CCCC(CBr)(CBr)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H24Br2O2S/c1-11(2)4-3-6-13(9-14,10-15)12-5-7-18(16,17)8-12/h11-12H,3-10H2,1-2H3
InChIKeyGQKWEKDGQKTBJY-UHFFFAOYSA-N
MW404.21 g/mol
LogP4.02
Rot. Bonds7

About 3-[1-bromo-2-(bromomethyl)-6-methylheptan-2-yl]thiolane 1,1-dioxide

3-[1-bromo-2-(bromomethyl)-6-methylheptan-2-yl]thiolane 1,1-dioxide (PubChem CID 83168418) has the molecular formula C13H24Br2O2S and a molecular weight of 404.21 g/mol. Its IUPAC name is 3-[1-bromo-2-(bromomethyl)-6-methylheptan-2-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[1-bromo-2-(bromomethyl)-6-methylheptan-2-yl]thiolane 1,1-dioxide
PubChem CID83168418
Molecular FormulaC13H24Br2O2S
Molecular Weight404.21 g/mol
Exact Mass401.99
IUPAC Name3-[1-bromo-2-(bromomethyl)-6-methylheptan-2-yl]thiolane 1,1-dioxide
SMILESCC(C)CCCC(CBr)(CBr)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H24Br2O2S/c1-11(2)4-3-6-13(9-14,10-15)12-5-7-18(16,17)8-12/h11-12H,3-10H2,1-2H3
InChIKeyGQKWEKDGQKTBJY-UHFFFAOYSA-N
XLogP4.02
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.21
LogP ≤ 54.02
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-chloro-2-(chloromethyl)hexan-2-yl]thiolane 1,1-dioxide
CID 79447752
3-[1-bromo-2-(bromomethyl)-3-cyclopentylpropan-2-yl]thiolane 1,1-dioxide
CID 79453015
N-(6-methylheptan-2-yl)-1,1-dioxothiolane-3-carboxamide
CID 134035787
3-[1-chloro-2-(chloromethyl)-6-methoxyhexan-2-yl]thiolane 1,1-dioxide
CID 113437254
2-(1,1-dioxothiolan-3-yl)-2-[2-(3-methoxypropoxy)ethyl]propane-1,3-diol
CID 103185078
N-(5-methylhexyl)-1,1-dioxothiolan-3-amine
CID 115325005
3-[1-bromo-2-(bromomethyl)-3-(5-ethylthiophen-2-yl)propan-2-yl]thiolane 1,1-dioxide
CID 79453695
[1-(1,1-dioxothiolan-3-yl)-6-methylheptan-2-yl]hydrazine
CID 105331286
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
4-(3-methylbutyl)thiane 1,1-dioxide
CID 155094619

Frequently Asked Questions

What is the IUPAC name of 3-[1-bromo-2-(bromomethyl)-6-methylheptan-2-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[1-bromo-2-(bromomethyl)-6-methylheptan-2-yl]thiolane 1,1-dioxide (CID 83168418) is 3-[1-bromo-2-(bromomethyl)-6-methylheptan-2-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[1-bromo-2-(bromomethyl)-6-methylheptan-2-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[1-bromo-2-(bromomethyl)-6-methylheptan-2-yl]thiolane 1,1-dioxide is CC(C)CCCC(CBr)(CBr)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[1-bromo-2-(bromomethyl)-6-methylheptan-2-yl]thiolane 1,1-dioxide?
The InChIKey is GQKWEKDGQKTBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24Br2O2S/c1-11(2)4-3-6-13(9-14,10-15)12-5-7-18(16,17)8-12/h11-12H,3-10H2,1-2H3.
What are the key properties of 3-[1-bromo-2-(bromomethyl)-6-methylheptan-2-yl]thiolane 1,1-dioxide?
3-[1-bromo-2-(bromomethyl)-6-methylheptan-2-yl]thiolane 1,1-dioxide has a molecular weight of 404.21 g/mol, XLogP of 4.02, 7 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)-6-methylheptan-2-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 83168418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).