(3S,5R)-3-(bromomethyl)-5-(2-bromopropan-2-yl)-1,4-oxathiane 4,4-dioxide

C8H14Br2O3S — CID 10020755

IUPAC(3S,5R)-3-(bromomethyl)-5-(2-bromopropan-2-yl)-1,4-oxathiane 4,4-dioxide
SMILESCC(C)(Br)[C@H]1COC[C@@H](CBr)S1(=O)=O
InChIInChI=1S/C8H14Br2O3S/c1-8(2,10)7-5-13-4-6(3-9)14(7,11)12/h6-7H,3-5H2,1-2H3/t6-,7-/m1/s1
InChIKeyDVAYNIYBQPANNT-RNFRBKRXSA-N
MW350.07 g/mol
LogP1.74
Rot. Bonds2

About (3S,5R)-3-(bromomethyl)-5-(2-bromopropan-2-yl)-1,4-oxathiane 4,4-dioxide

(3S,5R)-3-(bromomethyl)-5-(2-bromopropan-2-yl)-1,4-oxathiane 4,4-dioxide (PubChem CID 10020755) has the molecular formula C8H14Br2O3S and a molecular weight of 350.07 g/mol. Its IUPAC name is (3S,5R)-3-(bromomethyl)-5-(2-bromopropan-2-yl)-1,4-oxathiane 4,4-dioxide.

Molecular Properties

Compound Name(3S,5R)-3-(bromomethyl)-5-(2-bromopropan-2-yl)-1,4-oxathiane 4,4-dioxide
PubChem CID10020755
Molecular FormulaC8H14Br2O3S
Molecular Weight350.07 g/mol
Exact Mass347.90
IUPAC Name(3S,5R)-3-(bromomethyl)-5-(2-bromopropan-2-yl)-1,4-oxathiane 4,4-dioxide
SMILESCC(C)(Br)[C@H]1COC[C@@H](CBr)S1(=O)=O
InChIInChI=1S/C8H14Br2O3S/c1-8(2,10)7-5-13-4-6(3-9)14(7,11)12/h6-7H,3-5H2,1-2H3/t6-,7-/m1/s1
InChIKeyDVAYNIYBQPANNT-RNFRBKRXSA-N
XLogP1.74
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.07
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(Bromomethyl)-5-(2-bromopropan-2-yl)-1,4-oxathiane
CID 10018746
3-(1-Bromoethyl)-5-(bromomethyl)-1,4-oxathiane 4,4-dioxide
CID 85079998
3-(Bromomethyl)-5-(2-bromopropan-2-yl)-1,4-oxathiane 4,4-dioxide
CID 85094760
(3R,5S)-3-[(1S)-1-bromoethyl]-5-(bromomethyl)-1,4-oxathiane 4,4-dioxide
CID 9974241
(2R,3R,5S)-3-[(1S)-1-bromoethyl]-5-(bromomethyl)-2-methyl-1,4-oxathiane 4,4-dioxide
CID 10405578
4-(3-Bromo-2-methylpropyl)sulfonyloxane
CID 64996116
4-(3-Bromo-2,2-dimethylpropyl)sulfonyloxane
CID 65000549
4-[2-(Bromomethyl)butylsulfonyl]oxane
CID 65000551
4-[2-(Bromomethyl)-3-methylbutyl]sulfonyloxane
CID 65012519
4-[2-(Bromomethyl)pentylsulfonyl]oxane
CID 65013682
4-(5-Bromo-3-methylpentyl)sulfonyloxane
CID 65666174
(3S,5S)-3-(bromomethyl)-5-(2-bromopropan-2-yl)-1,4-oxathiane 4,4-dioxide
CID 135717557

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-(bromomethyl)-5-(2-bromopropan-2-yl)-1,4-oxathiane 4,4-dioxide?
The IUPAC name of (3S,5R)-3-(bromomethyl)-5-(2-bromopropan-2-yl)-1,4-oxathiane 4,4-dioxide (CID 10020755) is (3S,5R)-3-(bromomethyl)-5-(2-bromopropan-2-yl)-1,4-oxathiane 4,4-dioxide.
What is the SMILES notation for (3S,5R)-3-(bromomethyl)-5-(2-bromopropan-2-yl)-1,4-oxathiane 4,4-dioxide?
The canonical SMILES for (3S,5R)-3-(bromomethyl)-5-(2-bromopropan-2-yl)-1,4-oxathiane 4,4-dioxide is CC(C)(Br)[C@H]1COC[C@@H](CBr)S1(=O)=O.
What is the InChIKey of (3S,5R)-3-(bromomethyl)-5-(2-bromopropan-2-yl)-1,4-oxathiane 4,4-dioxide?
The InChIKey is DVAYNIYBQPANNT-RNFRBKRXSA-N. The full InChI is InChI=1S/C8H14Br2O3S/c1-8(2,10)7-5-13-4-6(3-9)14(7,11)12/h6-7H,3-5H2,1-2H3/t6-,7-/m1/s1.
What are the key properties of (3S,5R)-3-(bromomethyl)-5-(2-bromopropan-2-yl)-1,4-oxathiane 4,4-dioxide?
(3S,5R)-3-(bromomethyl)-5-(2-bromopropan-2-yl)-1,4-oxathiane 4,4-dioxide has a molecular weight of 350.07 g/mol, XLogP of 1.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-(bromomethyl)-5-(2-bromopropan-2-yl)-1,4-oxathiane 4,4-dioxide is sourced from PubChem (CID 10020755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).