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

C14H16N2O4S — CID 42599215

IUPAC[(2S,4R,6R)-4-hydroxy-4-methyl-6-(4-nitrophenyl)oxan-2-yl]methyl thiocyanate
SMILESC[C@]1(O)C[C@@H](CSC#N)O[C@@H](c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C14H16N2O4S/c1-14(17)6-12(8-21-9-15)20-13(7-14)10-2-4-11(5-3-10)16(18)19/h2-5,12-13,17H,6-8H2,1H3/t12-,13+,14-/m0/s1
InChIKeyAININMBFVYBCEE-MJBXVCDLSA-N
MW308.36 g/mol
LogP2.78
Rot. Bonds4

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

[(2S,4R,6R)-4-hydroxy-4-methyl-6-(4-nitrophenyl)oxan-2-yl]methyl thiocyanate (PubChem CID 42599215) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is [(2S,4R,6R)-4-hydroxy-4-methyl-6-(4-nitrophenyl)oxan-2-yl]methyl thiocyanate.

Molecular Properties

Compound Name[(2S,4R,6R)-4-hydroxy-4-methyl-6-(4-nitrophenyl)oxan-2-yl]methyl thiocyanate
PubChem CID42599215
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name[(2S,4R,6R)-4-hydroxy-4-methyl-6-(4-nitrophenyl)oxan-2-yl]methyl thiocyanate
SMILESC[C@]1(O)C[C@@H](CSC#N)O[C@@H](c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C14H16N2O4S/c1-14(17)6-12(8-21-9-15)20-13(7-14)10-2-4-11(5-3-10)16(18)19/h2-5,12-13,17H,6-8H2,1H3/t12-,13+,14-/m0/s1
InChIKeyAININMBFVYBCEE-MJBXVCDLSA-N
XLogP2.78
TPSA96.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(2S,4R,6R)-4-hydroxy-4-methyl-6-(4-nitrophenyl)oxan-2-yl]methyl thiocyanate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-Nitrophenyl)-1,3-oxathiolane
CID 152447
(2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-[(4-nitrophenyl)methoxy]hexane-1,2,3,5-tetrol chloride
CID 127042793
(2S,4R,6R)-2-(ethylthiomethyl)-4-methyl-6-(4-nitrophenyl)tetrahydro-2H-pyran-4-ol
CID 42599214
4,5-dimethyl-2-(4-nitrophenyl)-3,6-dihydro-2H-pyran
CID 10933375
(4S,6S)-4-fluoro-2,2-dimethyl-6-(4-nitrophenyl)oxane
CID 154717243
2,5,5-Trimethyl-2-(p-nitrophenyl)-1,3-oxathiane
CID 21578785
1,2-Nitrophenyloctylether
CID 18979413
1,1'-Bis-(4-nitrophenyl)diethyl ether
CID 89370160
4-Fluoro-4-methyl-2-(4-nitrophenyl)oxane
CID 141732603
(Z,1S,5R)-5-methyl-1-(4-nitrophenyl)-6-phenylmethoxyhex-3-en-1-ol
CID 11727566
(2S,6S)-2-methyl-6-(4-nitrophenyl)-3,6-dihydro-2H-pyran
CID 12023487
(Z,1R,5R)-5-methyl-1-(4-nitrophenyl)-6-phenylmethoxyhex-3-en-1-ol
CID 15316566

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,6R)-4-hydroxy-4-methyl-6-(4-nitrophenyl)oxan-2-yl]methyl thiocyanate?
The IUPAC name of [(2S,4R,6R)-4-hydroxy-4-methyl-6-(4-nitrophenyl)oxan-2-yl]methyl thiocyanate (CID 42599215) is [(2S,4R,6R)-4-hydroxy-4-methyl-6-(4-nitrophenyl)oxan-2-yl]methyl thiocyanate.
What is the SMILES notation for [(2S,4R,6R)-4-hydroxy-4-methyl-6-(4-nitrophenyl)oxan-2-yl]methyl thiocyanate?
The canonical SMILES for [(2S,4R,6R)-4-hydroxy-4-methyl-6-(4-nitrophenyl)oxan-2-yl]methyl thiocyanate is C[C@]1(O)C[C@@H](CSC#N)O[C@@H](c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of [(2S,4R,6R)-4-hydroxy-4-methyl-6-(4-nitrophenyl)oxan-2-yl]methyl thiocyanate?
The InChIKey is AININMBFVYBCEE-MJBXVCDLSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-14(17)6-12(8-21-9-15)20-13(7-14)10-2-4-11(5-3-10)16(18)19/h2-5,12-13,17H,6-8H2,1H3/t12-,13+,14-/m0/s1.
What are the key properties of [(2S,4R,6R)-4-hydroxy-4-methyl-6-(4-nitrophenyl)oxan-2-yl]methyl thiocyanate?
[(2S,4R,6R)-4-hydroxy-4-methyl-6-(4-nitrophenyl)oxan-2-yl]methyl thiocyanate has a molecular weight of 308.36 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,6R)-4-hydroxy-4-methyl-6-(4-nitrophenyl)oxan-2-yl]methyl thiocyanate is sourced from PubChem (CID 42599215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).