2,6-bis[(4-chlorophenyl)methylsulfanyl]-3-nitropyridine

C19H14Cl2N2O2S2 — CID 16654160

IUPAC2,6-bis[(4-chlorophenyl)methylsulfanyl]-3-nitropyridine
SMILESO=[N+]([O-])c1ccc(SCc2ccc(Cl)cc2)nc1SCc1ccc(Cl)cc1
InChIInChI=1S/C19H14Cl2N2O2S2/c20-15-5-1-13(2-6-15)11-26-18-10-9-17(23(24)25)19(22-18)27-12-14-3-7-16(21)8-4-14/h1-10H,11-12H2
InChIKeyNGBHSFJWMUKHDY-UHFFFAOYSA-N
MW437.37 g/mol
LogP6.88
Rot. Bonds7

About 2,6-bis[(4-chlorophenyl)methylsulfanyl]-3-nitropyridine

2,6-bis[(4-chlorophenyl)methylsulfanyl]-3-nitropyridine (PubChem CID 16654160) has the molecular formula C19H14Cl2N2O2S2 and a molecular weight of 437.37 g/mol. Its IUPAC name is 2,6-bis[(4-chlorophenyl)methylsulfanyl]-3-nitropyridine.

Molecular Properties

Compound Name2,6-bis[(4-chlorophenyl)methylsulfanyl]-3-nitropyridine
PubChem CID16654160
Molecular FormulaC19H14Cl2N2O2S2
Molecular Weight437.37 g/mol
Exact Mass435.99
IUPAC Name2,6-bis[(4-chlorophenyl)methylsulfanyl]-3-nitropyridine
SMILESO=[N+]([O-])c1ccc(SCc2ccc(Cl)cc2)nc1SCc1ccc(Cl)cc1
InChIInChI=1S/C19H14Cl2N2O2S2/c20-15-5-1-13(2-6-15)11-26-18-10-9-17(23(24)25)19(22-18)27-12-14-3-7-16(21)8-4-14/h1-10H,11-12H2
InChIKeyNGBHSFJWMUKHDY-UHFFFAOYSA-N
XLogP6.88
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.37
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 2,6-bis[(4-chlorophenyl)methylsulfanyl]-3-nitropyridine?
The IUPAC name of 2,6-bis[(4-chlorophenyl)methylsulfanyl]-3-nitropyridine (CID 16654160) is 2,6-bis[(4-chlorophenyl)methylsulfanyl]-3-nitropyridine.
What is the SMILES notation for 2,6-bis[(4-chlorophenyl)methylsulfanyl]-3-nitropyridine?
The canonical SMILES for 2,6-bis[(4-chlorophenyl)methylsulfanyl]-3-nitropyridine is O=[N+]([O-])c1ccc(SCc2ccc(Cl)cc2)nc1SCc1ccc(Cl)cc1.
What is the InChIKey of 2,6-bis[(4-chlorophenyl)methylsulfanyl]-3-nitropyridine?
The InChIKey is NGBHSFJWMUKHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2N2O2S2/c20-15-5-1-13(2-6-15)11-26-18-10-9-17(23(24)25)19(22-18)27-12-14-3-7-16(21)8-4-14/h1-10H,11-12H2.
What are the key properties of 2,6-bis[(4-chlorophenyl)methylsulfanyl]-3-nitropyridine?
2,6-bis[(4-chlorophenyl)methylsulfanyl]-3-nitropyridine has a molecular weight of 437.37 g/mol, XLogP of 6.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[(4-chlorophenyl)methylsulfanyl]-3-nitropyridine is sourced from PubChem (CID 16654160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).