(2R,3R,5S)-3-[(1S)-1-bromoethyl]-5-(bromomethyl)-2-methyl-1,4-oxathiane 4,4-dioxide

C8H14Br2O3S — CID 10405578

IUPAC(2R,3R,5S)-3-[(1S)-1-bromoethyl]-5-(bromomethyl)-2-methyl-1,4-oxathiane 4,4-dioxide
SMILESC[C@H](Br)[C@H]1[C@@H](C)OC[C@@H](CBr)S1(=O)=O
InChIInChI=1S/C8H14Br2O3S/c1-5(10)8-6(2)13-4-7(3-9)14(8,11)12/h5-8H,3-4H2,1-2H3/t5-,6+,7+,8-/m0/s1
InChIKeyYBGUEQRTUKSRNC-OSMVPFSASA-N
MW350.07 g/mol
LogP1.74
Rot. Bonds2

About (2R,3R,5S)-3-[(1S)-1-bromoethyl]-5-(bromomethyl)-2-methyl-1,4-oxathiane 4,4-dioxide

(2R,3R,5S)-3-[(1S)-1-bromoethyl]-5-(bromomethyl)-2-methyl-1,4-oxathiane 4,4-dioxide (PubChem CID 10405578) has the molecular formula C8H14Br2O3S and a molecular weight of 350.07 g/mol. Its IUPAC name is (2R,3R,5S)-3-[(1S)-1-bromoethyl]-5-(bromomethyl)-2-methyl-1,4-oxathiane 4,4-dioxide.

Molecular Properties

Compound Name(2R,3R,5S)-3-[(1S)-1-bromoethyl]-5-(bromomethyl)-2-methyl-1,4-oxathiane 4,4-dioxide
PubChem CID10405578
Molecular FormulaC8H14Br2O3S
Molecular Weight350.07 g/mol
Exact Mass347.90
IUPAC Name(2R,3R,5S)-3-[(1S)-1-bromoethyl]-5-(bromomethyl)-2-methyl-1,4-oxathiane 4,4-dioxide
SMILESC[C@H](Br)[C@H]1[C@@H](C)OC[C@@H](CBr)S1(=O)=O
InChIInChI=1S/C8H14Br2O3S/c1-5(10)8-6(2)13-4-7(3-9)14(8,11)12/h5-8H,3-4H2,1-2H3/t5-,6+,7+,8-/m0/s1
InChIKeyYBGUEQRTUKSRNC-OSMVPFSASA-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

2-(Bromomethyl)-1,4lambda6-oxathiane-4,4-dione
CID 121597696
4-(2-Bromoethoxy)-1lambda6-thiane-1,1-dione
CID 132351109
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
(2S,3S,5S)-3,5-bis(bromomethyl)-2-methyl-1,4-oxathiane 4,4-dioxide
CID 9974242
(3S,5R)-3-(bromomethyl)-5-(2-bromopropan-2-yl)-1,4-oxathiane 4,4-dioxide
CID 10020755
(2R,3R,5S)-3,5-bis(bromomethyl)-2-methyl-1,4-oxathiane 4,4-dioxide
CID 10088347
(2R,3R,5S)-3-[(1S)-1-bromoethyl]-5-(bromomethyl)-2-methyl-1,4-oxathiane
CID 10245303
4-(3-Bromopropylsulfonyl)oxane
CID 62995869
4-(4-Bromobutylsulfonyl)oxane
CID 62996053
4-(5-Bromopentylsulfonyl)oxane
CID 64209768

Frequently Asked Questions

What is the IUPAC name of (2R,3R,5S)-3-[(1S)-1-bromoethyl]-5-(bromomethyl)-2-methyl-1,4-oxathiane 4,4-dioxide?
The IUPAC name of (2R,3R,5S)-3-[(1S)-1-bromoethyl]-5-(bromomethyl)-2-methyl-1,4-oxathiane 4,4-dioxide (CID 10405578) is (2R,3R,5S)-3-[(1S)-1-bromoethyl]-5-(bromomethyl)-2-methyl-1,4-oxathiane 4,4-dioxide.
What is the SMILES notation for (2R,3R,5S)-3-[(1S)-1-bromoethyl]-5-(bromomethyl)-2-methyl-1,4-oxathiane 4,4-dioxide?
The canonical SMILES for (2R,3R,5S)-3-[(1S)-1-bromoethyl]-5-(bromomethyl)-2-methyl-1,4-oxathiane 4,4-dioxide is C[C@H](Br)[C@H]1[C@@H](C)OC[C@@H](CBr)S1(=O)=O.
What is the InChIKey of (2R,3R,5S)-3-[(1S)-1-bromoethyl]-5-(bromomethyl)-2-methyl-1,4-oxathiane 4,4-dioxide?
The InChIKey is YBGUEQRTUKSRNC-OSMVPFSASA-N. The full InChI is InChI=1S/C8H14Br2O3S/c1-5(10)8-6(2)13-4-7(3-9)14(8,11)12/h5-8H,3-4H2,1-2H3/t5-,6+,7+,8-/m0/s1.
What are the key properties of (2R,3R,5S)-3-[(1S)-1-bromoethyl]-5-(bromomethyl)-2-methyl-1,4-oxathiane 4,4-dioxide?
(2R,3R,5S)-3-[(1S)-1-bromoethyl]-5-(bromomethyl)-2-methyl-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 (2R,3R,5S)-3-[(1S)-1-bromoethyl]-5-(bromomethyl)-2-methyl-1,4-oxathiane 4,4-dioxide is sourced from PubChem (CID 10405578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).