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

C8H14Br2OS — CID 10245303

IUPAC(2R,3R,5S)-3-[(1S)-1-bromoethyl]-5-(bromomethyl)-2-methyl-1,4-oxathiane
SMILESC[C@H](Br)[C@@H]1S[C@H](CBr)CO[C@@H]1C
InChIInChI=1S/C8H14Br2OS/c1-5(10)8-6(2)11-4-7(3-9)12-8/h5-8H,3-4H2,1-2H3/t5-,6+,7+,8-/m0/s1
InChIKeyFZYQANFKMFQEHW-OSMVPFSASA-N
MW318.07 g/mol
LogP3.05
Rot. Bonds2

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

(2R,3R,5S)-3-[(1S)-1-bromoethyl]-5-(bromomethyl)-2-methyl-1,4-oxathiane (PubChem CID 10245303) has the molecular formula C8H14Br2OS and a molecular weight of 318.07 g/mol. Its IUPAC name is (2R,3R,5S)-3-[(1S)-1-bromoethyl]-5-(bromomethyl)-2-methyl-1,4-oxathiane.

Molecular Properties

Compound Name(2R,3R,5S)-3-[(1S)-1-bromoethyl]-5-(bromomethyl)-2-methyl-1,4-oxathiane
PubChem CID10245303
Molecular FormulaC8H14Br2OS
Molecular Weight318.07 g/mol
Exact Mass315.91
IUPAC Name(2R,3R,5S)-3-[(1S)-1-bromoethyl]-5-(bromomethyl)-2-methyl-1,4-oxathiane
SMILESC[C@H](Br)[C@@H]1S[C@H](CBr)CO[C@@H]1C
InChIInChI=1S/C8H14Br2OS/c1-5(10)8-6(2)11-4-7(3-9)12-8/h5-8H,3-4H2,1-2H3/t5-,6+,7+,8-/m0/s1
InChIKeyFZYQANFKMFQEHW-OSMVPFSASA-N
XLogP3.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.07
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,5S)-3-[(1S)-1-bromoethyl]-5-(bromomethyl)-2-methyl-1,4-oxathiane?
The IUPAC name of (2R,3R,5S)-3-[(1S)-1-bromoethyl]-5-(bromomethyl)-2-methyl-1,4-oxathiane (CID 10245303) is (2R,3R,5S)-3-[(1S)-1-bromoethyl]-5-(bromomethyl)-2-methyl-1,4-oxathiane.
What is the SMILES notation for (2R,3R,5S)-3-[(1S)-1-bromoethyl]-5-(bromomethyl)-2-methyl-1,4-oxathiane?
The canonical SMILES for (2R,3R,5S)-3-[(1S)-1-bromoethyl]-5-(bromomethyl)-2-methyl-1,4-oxathiane is C[C@H](Br)[C@@H]1S[C@H](CBr)CO[C@@H]1C.
What is the InChIKey of (2R,3R,5S)-3-[(1S)-1-bromoethyl]-5-(bromomethyl)-2-methyl-1,4-oxathiane?
The InChIKey is FZYQANFKMFQEHW-OSMVPFSASA-N. The full InChI is InChI=1S/C8H14Br2OS/c1-5(10)8-6(2)11-4-7(3-9)12-8/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?
(2R,3R,5S)-3-[(1S)-1-bromoethyl]-5-(bromomethyl)-2-methyl-1,4-oxathiane has a molecular weight of 318.07 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 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 is sourced from PubChem (CID 10245303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).