(4S,6R)-4-(bromomethyl)-6-cyclohexyl-1,3,2-dioxathiane 2,2-dioxide

C10H17BrO4S — CID 10935897

IUPAC(4S,6R)-4-(bromomethyl)-6-cyclohexyl-1,3,2-dioxathiane 2,2-dioxide
SMILESO=S1(=O)O[C@H](CBr)C[C@H](C2CCCCC2)O1
InChIInChI=1S/C10H17BrO4S/c11-7-9-6-10(15-16(12,13)14-9)8-4-2-1-3-5-8/h8-10H,1-7H2/t9-,10+/m0/s1
InChIKeyQXKNBRHFIRKUCC-VHSXEESVSA-N
MW313.21 g/mol
LogP2.38
Rot. Bonds2

About (4S,6R)-4-(bromomethyl)-6-cyclohexyl-1,3,2-dioxathiane 2,2-dioxide

(4S,6R)-4-(bromomethyl)-6-cyclohexyl-1,3,2-dioxathiane 2,2-dioxide (PubChem CID 10935897) has the molecular formula C10H17BrO4S and a molecular weight of 313.21 g/mol. Its IUPAC name is (4S,6R)-4-(bromomethyl)-6-cyclohexyl-1,3,2-dioxathiane 2,2-dioxide.

Molecular Properties

Compound Name(4S,6R)-4-(bromomethyl)-6-cyclohexyl-1,3,2-dioxathiane 2,2-dioxide
PubChem CID10935897
Molecular FormulaC10H17BrO4S
Molecular Weight313.21 g/mol
Exact Mass312.00
IUPAC Name(4S,6R)-4-(bromomethyl)-6-cyclohexyl-1,3,2-dioxathiane 2,2-dioxide
SMILESO=S1(=O)O[C@H](CBr)C[C@H](C2CCCCC2)O1
InChIInChI=1S/C10H17BrO4S/c11-7-9-6-10(15-16(12,13)14-9)8-4-2-1-3-5-8/h8-10H,1-7H2/t9-,10+/m0/s1
InChIKeyQXKNBRHFIRKUCC-VHSXEESVSA-N
XLogP2.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.21
LogP ≤ 52.38
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,5R)-5-bromo-4-cyclohexyl-1,3,2-dioxathiane 2,2-dioxide
CID 10979447
(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,6R)-4-(bromomethyl)-6-cyclohexyl-1,3,2-dioxathiane 2,2-dioxide?
The IUPAC name of (4S,6R)-4-(bromomethyl)-6-cyclohexyl-1,3,2-dioxathiane 2,2-dioxide (CID 10935897) is (4S,6R)-4-(bromomethyl)-6-cyclohexyl-1,3,2-dioxathiane 2,2-dioxide.
What is the SMILES notation for (4S,6R)-4-(bromomethyl)-6-cyclohexyl-1,3,2-dioxathiane 2,2-dioxide?
The canonical SMILES for (4S,6R)-4-(bromomethyl)-6-cyclohexyl-1,3,2-dioxathiane 2,2-dioxide is O=S1(=O)O[C@H](CBr)C[C@H](C2CCCCC2)O1.
What is the InChIKey of (4S,6R)-4-(bromomethyl)-6-cyclohexyl-1,3,2-dioxathiane 2,2-dioxide?
The InChIKey is QXKNBRHFIRKUCC-VHSXEESVSA-N. The full InChI is InChI=1S/C10H17BrO4S/c11-7-9-6-10(15-16(12,13)14-9)8-4-2-1-3-5-8/h8-10H,1-7H2/t9-,10+/m0/s1.
What are the key properties of (4S,6R)-4-(bromomethyl)-6-cyclohexyl-1,3,2-dioxathiane 2,2-dioxide?
(4S,6R)-4-(bromomethyl)-6-cyclohexyl-1,3,2-dioxathiane 2,2-dioxide has a molecular weight of 313.21 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-4-(bromomethyl)-6-cyclohexyl-1,3,2-dioxathiane 2,2-dioxide is sourced from PubChem (CID 10935897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).