(3R,4R)-3-(bromomethyl)-4-phenylmethoxythiolane

C12H15BrOS — CID 11219910

IUPAC(3R,4R)-3-(bromomethyl)-4-phenylmethoxythiolane
SMILESBrC[C@H]1CSC[C@@H]1OCc1ccccc1
InChIInChI=1S/C12H15BrOS/c13-6-11-8-15-9-12(11)14-7-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2/t11-,12-/m0/s1
InChIKeyOPYWLPZBWXTGHB-RYUDHWBXSA-N
MW287.22 g/mol
LogP3.33
Rot. Bonds4

About (3R,4R)-3-(bromomethyl)-4-phenylmethoxythiolane

(3R,4R)-3-(bromomethyl)-4-phenylmethoxythiolane (PubChem CID 11219910) has the molecular formula C12H15BrOS and a molecular weight of 287.22 g/mol. Its IUPAC name is (3R,4R)-3-(bromomethyl)-4-phenylmethoxythiolane.

Molecular Properties

Compound Name(3R,4R)-3-(bromomethyl)-4-phenylmethoxythiolane
PubChem CID11219910
Molecular FormulaC12H15BrOS
Molecular Weight287.22 g/mol
Exact Mass286.00
IUPAC Name(3R,4R)-3-(bromomethyl)-4-phenylmethoxythiolane
SMILESBrC[C@H]1CSC[C@@H]1OCc1ccccc1
InChIInChI=1S/C12H15BrOS/c13-6-11-8-15-9-12(11)14-7-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2/t11-,12-/m0/s1
InChIKeyOPYWLPZBWXTGHB-RYUDHWBXSA-N
XLogP3.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.22
LogP ≤ 53.33
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 (3R,4R)-3-(bromomethyl)-4-phenylmethoxythiolane?
The IUPAC name of (3R,4R)-3-(bromomethyl)-4-phenylmethoxythiolane (CID 11219910) is (3R,4R)-3-(bromomethyl)-4-phenylmethoxythiolane.
What is the SMILES notation for (3R,4R)-3-(bromomethyl)-4-phenylmethoxythiolane?
The canonical SMILES for (3R,4R)-3-(bromomethyl)-4-phenylmethoxythiolane is BrC[C@H]1CSC[C@@H]1OCc1ccccc1.
What is the InChIKey of (3R,4R)-3-(bromomethyl)-4-phenylmethoxythiolane?
The InChIKey is OPYWLPZBWXTGHB-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H15BrOS/c13-6-11-8-15-9-12(11)14-7-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2/t11-,12-/m0/s1.
What are the key properties of (3R,4R)-3-(bromomethyl)-4-phenylmethoxythiolane?
(3R,4R)-3-(bromomethyl)-4-phenylmethoxythiolane has a molecular weight of 287.22 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-(bromomethyl)-4-phenylmethoxythiolane is sourced from PubChem (CID 11219910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).