(2S,5R)-5-bromo-2-(bromomethyl)thiane

C6H10Br2S — CID 10084700

IUPAC(2S,5R)-5-bromo-2-(bromomethyl)thiane
SMILESBrC[C@@H]1CC[C@@H](Br)CS1
InChIInChI=1S/C6H10Br2S/c7-3-6-2-1-5(8)4-9-6/h5-6H,1-4H2/t5-,6+/m1/s1
InChIKeyDNGQKUSJZJJKJG-RITPCOANSA-N
MW274.02 g/mol
LogP3.04
Rot. Bonds1

About (2S,5R)-5-bromo-2-(bromomethyl)thiane

(2S,5R)-5-bromo-2-(bromomethyl)thiane (PubChem CID 10084700) has the molecular formula C6H10Br2S and a molecular weight of 274.02 g/mol. Its IUPAC name is (2S,5R)-5-bromo-2-(bromomethyl)thiane.

Molecular Properties

Compound Name(2S,5R)-5-bromo-2-(bromomethyl)thiane
PubChem CID10084700
Molecular FormulaC6H10Br2S
Molecular Weight274.02 g/mol
Exact Mass271.89
IUPAC Name(2S,5R)-5-bromo-2-(bromomethyl)thiane
SMILESBrC[C@@H]1CC[C@@H](Br)CS1
InChIInChI=1S/C6H10Br2S/c7-3-6-2-1-5(8)4-9-6/h5-6H,1-4H2/t5-,6+/m1/s1
InChIKeyDNGQKUSJZJJKJG-RITPCOANSA-N
XLogP3.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.02
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-Bromothiane
CID 13997584
3-Bromotetrahydro-2H-thiopyran
CID 13326885
2,3,5,6-Tetrabromotetrahydrothiopyran
CID 129782969
4-Bromo-2-(bromomethyl)thiane
CID 134880879
2-Bromothiane
CID 23349500
2,5-Bis(bromomethyl)-1,4-dithiane
CID 67319976
2-(Bromomethyl)thiane
CID 79006804
6-Bromo-2,3,4,5-tetrahydrothiopyran-6-ide
CID 153971502
2-Bromo-6-methylthiane
CID 174422605
5-Bromo-2-methylthiane
CID 119030332
3-Bromo-2-methylthiane
CID 119030333

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-bromo-2-(bromomethyl)thiane?
The IUPAC name of (2S,5R)-5-bromo-2-(bromomethyl)thiane (CID 10084700) is (2S,5R)-5-bromo-2-(bromomethyl)thiane.
What is the SMILES notation for (2S,5R)-5-bromo-2-(bromomethyl)thiane?
The canonical SMILES for (2S,5R)-5-bromo-2-(bromomethyl)thiane is BrC[C@@H]1CC[C@@H](Br)CS1.
What is the InChIKey of (2S,5R)-5-bromo-2-(bromomethyl)thiane?
The InChIKey is DNGQKUSJZJJKJG-RITPCOANSA-N. The full InChI is InChI=1S/C6H10Br2S/c7-3-6-2-1-5(8)4-9-6/h5-6H,1-4H2/t5-,6+/m1/s1.
What are the key properties of (2S,5R)-5-bromo-2-(bromomethyl)thiane?
(2S,5R)-5-bromo-2-(bromomethyl)thiane has a molecular weight of 274.02 g/mol, XLogP of 3.04, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-bromo-2-(bromomethyl)thiane is sourced from PubChem (CID 10084700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).