[(2S,4R,6S)-4-hydroxy-6-methyl-4-phenyloxan-2-yl]methyl thiocyanate

C14H17NO2S — CID 46223820

IUPAC[(2S,4R,6S)-4-hydroxy-6-methyl-4-phenyloxan-2-yl]methyl thiocyanate
SMILESC[C@H]1C[C@](O)(c2ccccc2)C[C@@H](CSC#N)O1
InChIInChI=1S/C14H17NO2S/c1-11-7-14(16,12-5-3-2-4-6-12)8-13(17-11)9-18-10-15/h2-6,11,13,16H,7-9H2,1H3/t11-,13-,14+/m0/s1
InChIKeyXZRWEDLKBUWJEV-FPMFFAJLSA-N
MW263.36 g/mol
LogP2.66
Rot. Bonds3

About [(2S,4R,6S)-4-hydroxy-6-methyl-4-phenyloxan-2-yl]methyl thiocyanate

[(2S,4R,6S)-4-hydroxy-6-methyl-4-phenyloxan-2-yl]methyl thiocyanate (PubChem CID 46223820) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is [(2S,4R,6S)-4-hydroxy-6-methyl-4-phenyloxan-2-yl]methyl thiocyanate.

Molecular Properties

Compound Name[(2S,4R,6S)-4-hydroxy-6-methyl-4-phenyloxan-2-yl]methyl thiocyanate
PubChem CID46223820
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC Name[(2S,4R,6S)-4-hydroxy-6-methyl-4-phenyloxan-2-yl]methyl thiocyanate
SMILESC[C@H]1C[C@](O)(c2ccccc2)C[C@@H](CSC#N)O1
InChIInChI=1S/C14H17NO2S/c1-11-7-14(16,12-5-3-2-4-6-12)8-13(17-11)9-18-10-15/h2-6,11,13,16H,7-9H2,1H3/t11-,13-,14+/m0/s1
InChIKeyXZRWEDLKBUWJEV-FPMFFAJLSA-N
XLogP2.66
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [(2S,4R,6S)-4-hydroxy-6-methyl-4-phenyloxan-2-yl]methyl thiocyanate?
The IUPAC name of [(2S,4R,6S)-4-hydroxy-6-methyl-4-phenyloxan-2-yl]methyl thiocyanate (CID 46223820) is [(2S,4R,6S)-4-hydroxy-6-methyl-4-phenyloxan-2-yl]methyl thiocyanate.
What is the SMILES notation for [(2S,4R,6S)-4-hydroxy-6-methyl-4-phenyloxan-2-yl]methyl thiocyanate?
The canonical SMILES for [(2S,4R,6S)-4-hydroxy-6-methyl-4-phenyloxan-2-yl]methyl thiocyanate is C[C@H]1C[C@](O)(c2ccccc2)C[C@@H](CSC#N)O1.
What is the InChIKey of [(2S,4R,6S)-4-hydroxy-6-methyl-4-phenyloxan-2-yl]methyl thiocyanate?
The InChIKey is XZRWEDLKBUWJEV-FPMFFAJLSA-N. The full InChI is InChI=1S/C14H17NO2S/c1-11-7-14(16,12-5-3-2-4-6-12)8-13(17-11)9-18-10-15/h2-6,11,13,16H,7-9H2,1H3/t11-,13-,14+/m0/s1.
What are the key properties of [(2S,4R,6S)-4-hydroxy-6-methyl-4-phenyloxan-2-yl]methyl thiocyanate?
[(2S,4R,6S)-4-hydroxy-6-methyl-4-phenyloxan-2-yl]methyl thiocyanate has a molecular weight of 263.36 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,6S)-4-hydroxy-6-methyl-4-phenyloxan-2-yl]methyl thiocyanate is sourced from PubChem (CID 46223820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).