(4S,5R)-5-bromo-4-cyclohexyl-1,3,2-dioxathiane 2,2-dioxide

C9H15BrO4S — CID 10979447

IUPAC(4S,5R)-5-bromo-4-cyclohexyl-1,3,2-dioxathiane 2,2-dioxide
SMILESO=S1(=O)OC[C@@H](Br)[C@H](C2CCCCC2)O1
InChIInChI=1S/C9H15BrO4S/c10-8-6-13-15(11,12)14-9(8)7-4-2-1-3-5-7/h7-9H,1-6H2/t8-,9+/m1/s1
InChIKeyQEUOBMFDWBUZKC-BDAKNGLRSA-N
MW299.19 g/mol
LogP1.99
Rot. Bonds1

About (4S,5R)-5-bromo-4-cyclohexyl-1,3,2-dioxathiane 2,2-dioxide

(4S,5R)-5-bromo-4-cyclohexyl-1,3,2-dioxathiane 2,2-dioxide (PubChem CID 10979447) has the molecular formula C9H15BrO4S and a molecular weight of 299.19 g/mol. Its IUPAC name is (4S,5R)-5-bromo-4-cyclohexyl-1,3,2-dioxathiane 2,2-dioxide.

Molecular Properties

Compound Name(4S,5R)-5-bromo-4-cyclohexyl-1,3,2-dioxathiane 2,2-dioxide
PubChem CID10979447
Molecular FormulaC9H15BrO4S
Molecular Weight299.19 g/mol
Exact Mass297.99
IUPAC Name(4S,5R)-5-bromo-4-cyclohexyl-1,3,2-dioxathiane 2,2-dioxide
SMILESO=S1(=O)OC[C@@H](Br)[C@H](C2CCCCC2)O1
InChIInChI=1S/C9H15BrO4S/c10-8-6-13-15(11,12)14-9(8)7-4-2-1-3-5-7/h7-9H,1-6H2/t8-,9+/m1/s1
InChIKeyQEUOBMFDWBUZKC-BDAKNGLRSA-N
XLogP1.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.19
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S,6R)-4-(bromomethyl)-6-cyclohexyl-1,3,2-dioxathiane 2,2-dioxide
CID 10935897
(4R,5S)-4-(bromomethyl)-5-cyclohexyl-1,3,2-dioxathiolane 2,2-dioxide
CID 11120092

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-bromo-4-cyclohexyl-1,3,2-dioxathiane 2,2-dioxide?
The IUPAC name of (4S,5R)-5-bromo-4-cyclohexyl-1,3,2-dioxathiane 2,2-dioxide (CID 10979447) is (4S,5R)-5-bromo-4-cyclohexyl-1,3,2-dioxathiane 2,2-dioxide.
What is the SMILES notation for (4S,5R)-5-bromo-4-cyclohexyl-1,3,2-dioxathiane 2,2-dioxide?
The canonical SMILES for (4S,5R)-5-bromo-4-cyclohexyl-1,3,2-dioxathiane 2,2-dioxide is O=S1(=O)OC[C@@H](Br)[C@H](C2CCCCC2)O1.
What is the InChIKey of (4S,5R)-5-bromo-4-cyclohexyl-1,3,2-dioxathiane 2,2-dioxide?
The InChIKey is QEUOBMFDWBUZKC-BDAKNGLRSA-N. The full InChI is InChI=1S/C9H15BrO4S/c10-8-6-13-15(11,12)14-9(8)7-4-2-1-3-5-7/h7-9H,1-6H2/t8-,9+/m1/s1.
What are the key properties of (4S,5R)-5-bromo-4-cyclohexyl-1,3,2-dioxathiane 2,2-dioxide?
(4S,5R)-5-bromo-4-cyclohexyl-1,3,2-dioxathiane 2,2-dioxide has a molecular weight of 299.19 g/mol, XLogP of 1.99, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-bromo-4-cyclohexyl-1,3,2-dioxathiane 2,2-dioxide is sourced from PubChem (CID 10979447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).