(3S)-3-(2-fluoro-5-nitrophenyl)-3-isothiocyanatopentan-1-ol

C12H13FN2O3S — CID 86651933

IUPAC(3S)-3-(2-fluoro-5-nitrophenyl)-3-isothiocyanatopentan-1-ol
SMILESCC[C@@](CCO)(N=C=S)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C12H13FN2O3S/c1-2-12(5-6-16,14-8-19)10-7-9(15(17)18)3-4-11(10)13/h3-4,7,16H,2,5-6H2,1H3/t12-/m0/s1
InChIKeyYGNXHYYMDITPTD-LBPRGKRZSA-N
MW284.31 g/mol
LogP2.82
Rot. Bonds6

About (3S)-3-(2-fluoro-5-nitrophenyl)-3-isothiocyanatopentan-1-ol

(3S)-3-(2-fluoro-5-nitrophenyl)-3-isothiocyanatopentan-1-ol (PubChem CID 86651933) has the molecular formula C12H13FN2O3S and a molecular weight of 284.31 g/mol. Its IUPAC name is (3S)-3-(2-fluoro-5-nitrophenyl)-3-isothiocyanatopentan-1-ol.

Molecular Properties

Compound Name(3S)-3-(2-fluoro-5-nitrophenyl)-3-isothiocyanatopentan-1-ol
PubChem CID86651933
Molecular FormulaC12H13FN2O3S
Molecular Weight284.31 g/mol
Exact Mass284.06
IUPAC Name(3S)-3-(2-fluoro-5-nitrophenyl)-3-isothiocyanatopentan-1-ol
SMILESCC[C@@](CCO)(N=C=S)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C12H13FN2O3S/c1-2-12(5-6-16,14-8-19)10-7-9(15(17)18)3-4-11(10)13/h3-4,7,16H,2,5-6H2,1H3/t12-/m0/s1
InChIKeyYGNXHYYMDITPTD-LBPRGKRZSA-N
XLogP2.82
TPSA75.73 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 ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (3S)-3-(2-fluoro-5-nitrophenyl)-3-isothiocyanatopentan-1-ol 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

(6S,8S)-3-amino-3,8-bis(2-fluoro-5-nitrophenyl)-8-isothiocyanatodecane-5,6-diol
CID 87244001
2-(2-fluoro-5-nitrophenyl)-2-methylpropanenitrile
CID 83412636
1-fluoro-4-nitro-2-(trichloromethyl)benzene
CID 23325896
methyl 3-amino-3-(2-fluoro-5-nitrophenyl)pentanoate
CID 67234927
2-fluoro-N-(1-hydroxy-3-methylpentan-3-yl)-4-nitrobenzamide
CID 103945514
(3S)-3-amino-3-[(2-fluoro-5-nitrophenyl)methyl]pentanoic acid
CID 174655408
2-[S-[(2R)-2-amino-2-(2-fluoro-5-nitrophenyl)propyl]-N-methylsulfinimidoyl]-2-methylpropanenitrile
CID 118672740
(R)-N-[(2R)-3,3-difluoro-2-(2-fluoro-5-nitrophenyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide
CID 67234510
N-ethyl-2-fluoro-N-(2-hydroxyethyl)-5-nitrobenzenesulfonamide
CID 54878677
2-fluoro-N-(2-methylpentan-2-yl)-5-nitrobenzamide
CID 52804730
N-[3-(aminomethyl)pentan-3-yl]-2-fluoro-5-nitrobenzamide
CID 63887378
2-fluoro-N-(2-hydroxy-2-methylbutyl)-5-nitrobenzenesulfonamide
CID 65113170

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-fluoro-5-nitrophenyl)-3-isothiocyanatopentan-1-ol?
The IUPAC name of (3S)-3-(2-fluoro-5-nitrophenyl)-3-isothiocyanatopentan-1-ol (CID 86651933) is (3S)-3-(2-fluoro-5-nitrophenyl)-3-isothiocyanatopentan-1-ol.
What is the SMILES notation for (3S)-3-(2-fluoro-5-nitrophenyl)-3-isothiocyanatopentan-1-ol?
The canonical SMILES for (3S)-3-(2-fluoro-5-nitrophenyl)-3-isothiocyanatopentan-1-ol is CC[C@@](CCO)(N=C=S)c1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of (3S)-3-(2-fluoro-5-nitrophenyl)-3-isothiocyanatopentan-1-ol?
The InChIKey is YGNXHYYMDITPTD-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H13FN2O3S/c1-2-12(5-6-16,14-8-19)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)-3-isothiocyanatopentan-1-ol?
(3S)-3-(2-fluoro-5-nitrophenyl)-3-isothiocyanatopentan-1-ol has a molecular weight of 284.31 g/mol, XLogP of 2.82, 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)-3-isothiocyanatopentan-1-ol is sourced from PubChem (CID 86651933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).