[(3S)-3-(2-fluoro-5-nitrophenyl)-1-hydroxypentan-3-yl] thiocyanate

C12H13FN2O3S — CID 58189460

IUPAC[(3S)-3-(2-fluoro-5-nitrophenyl)-1-hydroxypentan-3-yl] thiocyanate
SMILESCC[C@@](CCO)(SC#N)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C12H13FN2O3S/c1-2-12(5-6-16,19-8-14)10-7-9(15(17)18)3-4-11(10)13/h3-4,7,16H,2,5-6H2,1H3/t12-/m0/s1
InChIKeyDOEWUALGRHHMNP-LBPRGKRZSA-N
MW284.31 g/mol
LogP2.94
Rot. Bonds6

About [(3S)-3-(2-fluoro-5-nitrophenyl)-1-hydroxypentan-3-yl] thiocyanate

[(3S)-3-(2-fluoro-5-nitrophenyl)-1-hydroxypentan-3-yl] thiocyanate (PubChem CID 58189460) has the molecular formula C12H13FN2O3S and a molecular weight of 284.31 g/mol. Its IUPAC name is [(3S)-3-(2-fluoro-5-nitrophenyl)-1-hydroxypentan-3-yl] thiocyanate.

Molecular Properties

Compound Name[(3S)-3-(2-fluoro-5-nitrophenyl)-1-hydroxypentan-3-yl] thiocyanate
PubChem CID58189460
Molecular FormulaC12H13FN2O3S
Molecular Weight284.31 g/mol
Exact Mass284.06
IUPAC Name[(3S)-3-(2-fluoro-5-nitrophenyl)-1-hydroxypentan-3-yl] thiocyanate
SMILESCC[C@@](CCO)(SC#N)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C12H13FN2O3S/c1-2-12(5-6-16,19-8-14)10-7-9(15(17)18)3-4-11(10)13/h3-4,7,16H,2,5-6H2,1H3/t12-/m0/s1
InChIKeyDOEWUALGRHHMNP-LBPRGKRZSA-N
XLogP2.94
TPSA87.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.94
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(2-fluoro-5-nitrophenyl)-1-hydroxypentan-3-yl] thiocyanate?
The IUPAC name of [(3S)-3-(2-fluoro-5-nitrophenyl)-1-hydroxypentan-3-yl] thiocyanate (CID 58189460) is [(3S)-3-(2-fluoro-5-nitrophenyl)-1-hydroxypentan-3-yl] thiocyanate.
What is the SMILES notation for [(3S)-3-(2-fluoro-5-nitrophenyl)-1-hydroxypentan-3-yl] thiocyanate?
The canonical SMILES for [(3S)-3-(2-fluoro-5-nitrophenyl)-1-hydroxypentan-3-yl] thiocyanate is CC[C@@](CCO)(SC#N)c1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of [(3S)-3-(2-fluoro-5-nitrophenyl)-1-hydroxypentan-3-yl] thiocyanate?
The InChIKey is DOEWUALGRHHMNP-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H13FN2O3S/c1-2-12(5-6-16,19-8-14)10-7-9(15(17)18)3-4-11(10)13/h3-4,7,16H,2,5-6H2,1H3/t12-/m0/s1.
What are the key properties of [(3S)-3-(2-fluoro-5-nitrophenyl)-1-hydroxypentan-3-yl] thiocyanate?
[(3S)-3-(2-fluoro-5-nitrophenyl)-1-hydroxypentan-3-yl] thiocyanate has a molecular weight of 284.31 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(2-fluoro-5-nitrophenyl)-1-hydroxypentan-3-yl] thiocyanate is sourced from PubChem (CID 58189460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).