[(2R,4S)-2-(4-bromophenyl)oxan-4-yl] thiocyanate

C12H12BrNOS — CID 24770066

IUPAC[(2R,4S)-2-(4-bromophenyl)oxan-4-yl] thiocyanate
SMILESN#CS[C@H]1CCO[C@@H](c2ccc(Br)cc2)C1
InChIInChI=1S/C12H12BrNOS/c13-10-3-1-9(2-4-10)12-7-11(16-8-14)5-6-15-12/h1-4,11-12H,5-7H2/t11-,12+/m0/s1
InChIKeyPHHJSNHSYNSDLK-NWDGAFQWSA-N
MW298.21 g/mol
LogP3.88
Rot. Bonds2

About [(2R,4S)-2-(4-bromophenyl)oxan-4-yl] thiocyanate

[(2R,4S)-2-(4-bromophenyl)oxan-4-yl] thiocyanate (PubChem CID 24770066) has the molecular formula C12H12BrNOS and a molecular weight of 298.21 g/mol. Its IUPAC name is [(2R,4S)-2-(4-bromophenyl)oxan-4-yl] thiocyanate.

Molecular Properties

Compound Name[(2R,4S)-2-(4-bromophenyl)oxan-4-yl] thiocyanate
PubChem CID24770066
Molecular FormulaC12H12BrNOS
Molecular Weight298.21 g/mol
Exact Mass296.98
IUPAC Name[(2R,4S)-2-(4-bromophenyl)oxan-4-yl] thiocyanate
SMILESN#CS[C@H]1CCO[C@@H](c2ccc(Br)cc2)C1
InChIInChI=1S/C12H12BrNOS/c13-10-3-1-9(2-4-10)12-7-11(16-8-14)5-6-15-12/h1-4,11-12H,5-7H2/t11-,12+/m0/s1
InChIKeyPHHJSNHSYNSDLK-NWDGAFQWSA-N
XLogP3.88
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.21
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-2-(4-bromophenyl)oxan-4-yl] thiocyanate?
The IUPAC name of [(2R,4S)-2-(4-bromophenyl)oxan-4-yl] thiocyanate (CID 24770066) is [(2R,4S)-2-(4-bromophenyl)oxan-4-yl] thiocyanate.
What is the SMILES notation for [(2R,4S)-2-(4-bromophenyl)oxan-4-yl] thiocyanate?
The canonical SMILES for [(2R,4S)-2-(4-bromophenyl)oxan-4-yl] thiocyanate is N#CS[C@H]1CCO[C@@H](c2ccc(Br)cc2)C1.
What is the InChIKey of [(2R,4S)-2-(4-bromophenyl)oxan-4-yl] thiocyanate?
The InChIKey is PHHJSNHSYNSDLK-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H12BrNOS/c13-10-3-1-9(2-4-10)12-7-11(16-8-14)5-6-15-12/h1-4,11-12H,5-7H2/t11-,12+/m0/s1.
What are the key properties of [(2R,4S)-2-(4-bromophenyl)oxan-4-yl] thiocyanate?
[(2R,4S)-2-(4-bromophenyl)oxan-4-yl] thiocyanate has a molecular weight of 298.21 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-2-(4-bromophenyl)oxan-4-yl] thiocyanate is sourced from PubChem (CID 24770066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).