3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]sulfanyl-2-nitropyridine

C13H9Cl2FN2O2S — CID 150989767

IUPAC3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]sulfanyl-2-nitropyridine
SMILESC[C@@H](Sc1cccnc1[N+](=O)[O-])c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C13H9Cl2FN2O2S/c1-7(11-8(14)4-5-9(16)12(11)15)21-10-3-2-6-17-13(10)18(19)20/h2-7H,1H3/t7-/m1/s1
InChIKeyLRWHJENUFKBIAN-SSDOTTSWSA-N
MW347.20 g/mol
LogP5.29
Rot. Bonds4

About 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]sulfanyl-2-nitropyridine

3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]sulfanyl-2-nitropyridine (PubChem CID 150989767) has the molecular formula C13H9Cl2FN2O2S and a molecular weight of 347.20 g/mol. Its IUPAC name is 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]sulfanyl-2-nitropyridine.

Molecular Properties

Compound Name3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]sulfanyl-2-nitropyridine
PubChem CID150989767
Molecular FormulaC13H9Cl2FN2O2S
Molecular Weight347.20 g/mol
Exact Mass345.97
IUPAC Name3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]sulfanyl-2-nitropyridine
SMILESC[C@@H](Sc1cccnc1[N+](=O)[O-])c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C13H9Cl2FN2O2S/c1-7(11-8(14)4-5-9(16)12(11)15)21-10-3-2-6-17-13(10)18(19)20/h2-7H,1H3/t7-/m1/s1
InChIKeyLRWHJENUFKBIAN-SSDOTTSWSA-N
XLogP5.29
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.20
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', '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

3-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethylsulfanyl]-2-nitropyridine
CID 141322366
3-methylsulfanyl-2-nitropyridine
CID 130771705
3-[2-(2-chloro-3,6-difluorophenyl)ethoxy]-2-nitropyridine
CID 90205884
2-(1-bromoethyl)-1,3-dichloro-4-fluorobenzene
CID 54578784
(2-nitro-3-pyridinyl) thiocyanate
CID 133060510
3-[1-(2,6-dichloro-3-methylphenyl)propoxy]-2-nitropyridine
CID 143190204
(1R)-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1-pyridin-2-ylethanamine
CID 81402040
3-chloro-2,4-dinitropyridine
CID 174686743
3-fluoro-2-nitropyridine;methane;2-nitropyridin-3-amine
CID 159866203
N-(4-chlorophenyl)-2-[(2-nitro-3-pyridinyl)oxy]propanamide
CID 42974844
3-[1-(2,6-dichloro-3-fluorophenyl)-2-fluoroethyl]-1H-pyrrolo[2,3-b]pyridine
CID 141315860
2-(3-chloro-4-fluorophenyl)sulfanyl-3-nitropyridine
CID 9337532

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]sulfanyl-2-nitropyridine?
The IUPAC name of 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]sulfanyl-2-nitropyridine (CID 150989767) is 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]sulfanyl-2-nitropyridine.
What is the SMILES notation for 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]sulfanyl-2-nitropyridine?
The canonical SMILES for 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]sulfanyl-2-nitropyridine is C[C@@H](Sc1cccnc1[N+](=O)[O-])c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]sulfanyl-2-nitropyridine?
The InChIKey is LRWHJENUFKBIAN-SSDOTTSWSA-N. The full InChI is InChI=1S/C13H9Cl2FN2O2S/c1-7(11-8(14)4-5-9(16)12(11)15)21-10-3-2-6-17-13(10)18(19)20/h2-7H,1H3/t7-/m1/s1.
What are the key properties of 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]sulfanyl-2-nitropyridine?
3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]sulfanyl-2-nitropyridine has a molecular weight of 347.20 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]sulfanyl-2-nitropyridine is sourced from PubChem (CID 150989767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).