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

C12H12N2O3S — CID 24770068

IUPAC[(2R,4S)-2-(4-nitrophenyl)oxan-4-yl] thiocyanate
SMILESN#CS[C@H]1CCO[C@@H](c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C12H12N2O3S/c13-8-18-11-5-6-17-12(7-11)9-1-3-10(4-2-9)14(15)16/h1-4,11-12H,5-7H2/t11-,12+/m0/s1
InChIKeyPCBANEGDMBVGSN-NWDGAFQWSA-N
MW264.31 g/mol
LogP3.03
Rot. Bonds3

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

[(2R,4S)-2-(4-nitrophenyl)oxan-4-yl] thiocyanate (PubChem CID 24770068) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is [(2R,4S)-2-(4-nitrophenyl)oxan-4-yl] thiocyanate.

Molecular Properties

Compound Name[(2R,4S)-2-(4-nitrophenyl)oxan-4-yl] thiocyanate
PubChem CID24770068
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name[(2R,4S)-2-(4-nitrophenyl)oxan-4-yl] thiocyanate
SMILESN#CS[C@H]1CCO[C@@H](c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C12H12N2O3S/c13-8-18-11-5-6-17-12(7-11)9-1-3-10(4-2-9)14(15)16/h1-4,11-12H,5-7H2/t11-,12+/m0/s1
InChIKeyPCBANEGDMBVGSN-NWDGAFQWSA-N
XLogP3.03
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

[(2R,4S)-2-(4-bromophenyl)oxan-4-yl] thiocyanate
CID 24770066
(2S,4R)-4-fluoro-2-(4-nitrophenyl)oxane
CID 25058582
[2-(4-nitrophenyl)oxan-4-yl] carbonate
CID 67007113
(2R,5R)-2,5-bis(4-nitrophenyl)oxolane
CID 14770197
2-(4-nitrophenyl)-1,3-dioxepane
CID 12562261
(2R)-4-tert-butyl-2-(4-nitrophenyl)morpholine
CID 67353124
(2R,4S,6S)-2,4-bis(4-nitrophenyl)-6-phenyl-1,3-dioxane
CID 100817075
(3R,4aR,9aS)-6-fluoro-3-(4-nitrophenyl)-1,3,4,4a,7,8,9,9a-octahydrocyclohepta[c]pyran
CID 132917092
(2S,4R)-2-(4-nitrophenyl)-4-propan-2-yl-1,3-oxazinane
CID 23660249
[(2S,3R)-2-(4-nitrophenyl)oxolan-3-yl]-phenylmethanone
CID 11779363
2-amino-5-nitro-N-[(2R,4R)-2-phenyloxan-4-yl]benzamide
CID 99829011
5,5-dimethyl-2-(4-nitrophenyl)morpholine
CID 154639657

Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-2-(4-nitrophenyl)oxan-4-yl] thiocyanate?
The IUPAC name of [(2R,4S)-2-(4-nitrophenyl)oxan-4-yl] thiocyanate (CID 24770068) is [(2R,4S)-2-(4-nitrophenyl)oxan-4-yl] thiocyanate.
What is the SMILES notation for [(2R,4S)-2-(4-nitrophenyl)oxan-4-yl] thiocyanate?
The canonical SMILES for [(2R,4S)-2-(4-nitrophenyl)oxan-4-yl] thiocyanate is N#CS[C@H]1CCO[C@@H](c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of [(2R,4S)-2-(4-nitrophenyl)oxan-4-yl] thiocyanate?
The InChIKey is PCBANEGDMBVGSN-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H12N2O3S/c13-8-18-11-5-6-17-12(7-11)9-1-3-10(4-2-9)14(15)16/h1-4,11-12H,5-7H2/t11-,12+/m0/s1.
What are the key properties of [(2R,4S)-2-(4-nitrophenyl)oxan-4-yl] thiocyanate?
[(2R,4S)-2-(4-nitrophenyl)oxan-4-yl] thiocyanate has a molecular weight of 264.31 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-2-(4-nitrophenyl)oxan-4-yl] thiocyanate is sourced from PubChem (CID 24770068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).