3-nitro-2-(2-phenylsulfanylethylsulfanyl)pyridine;2-(2-phenylsulfanylethylsulfanyl)pyridin-3-amine

C26H26N4O2S4 — CID 159331718

IUPAC3-nitro-2-(2-phenylsulfanylethylsulfanyl)pyridine;2-(2-phenylsulfanylethylsulfanyl)pyridin-3-amine
SMILESNc1cccnc1SCCSc1ccccc1.O=[N+]([O-])c1cccnc1SCCSc1ccccc1
InChIInChI=1S/C13H12N2O2S2.C13H14N2S2/c16-15(17)12-7-4-8-14-13(12)19-10-9-18-11-5-2-1-3-6-11;14-12-7-4-8-15-13(12)17-10-9-16-11-5-2-1-3-6-11/h1-8H,9-10H2;1-8H,9-10,14H2
InChIKeyLFATYAWRFSMDTL-UHFFFAOYSA-N
MW554.79 g/mol
LogP7.42
Rot. Bonds11

About 3-nitro-2-(2-phenylsulfanylethylsulfanyl)pyridine;2-(2-phenylsulfanylethylsulfanyl)pyridin-3-amine

3-nitro-2-(2-phenylsulfanylethylsulfanyl)pyridine;2-(2-phenylsulfanylethylsulfanyl)pyridin-3-amine (PubChem CID 159331718) has the molecular formula C26H26N4O2S4 and a molecular weight of 554.79 g/mol. Its IUPAC name is 3-nitro-2-(2-phenylsulfanylethylsulfanyl)pyridine;2-(2-phenylsulfanylethylsulfanyl)pyridin-3-amine.

Molecular Properties

Compound Name3-nitro-2-(2-phenylsulfanylethylsulfanyl)pyridine;2-(2-phenylsulfanylethylsulfanyl)pyridin-3-amine
PubChem CID159331718
Molecular FormulaC26H26N4O2S4
Molecular Weight554.79 g/mol
Exact Mass554.09
IUPAC Name3-nitro-2-(2-phenylsulfanylethylsulfanyl)pyridine;2-(2-phenylsulfanylethylsulfanyl)pyridin-3-amine
SMILESNc1cccnc1SCCSc1ccccc1.O=[N+]([O-])c1cccnc1SCCSc1ccccc1
InChIInChI=1S/C13H12N2O2S2.C13H14N2S2/c16-15(17)12-7-4-8-14-13(12)19-10-9-18-11-5-2-1-3-6-11;14-12-7-4-8-15-13(12)17-10-9-16-11-5-2-1-3-6-11/h1-8H,9-10H2;1-8H,9-10,14H2
InChIKeyLFATYAWRFSMDTL-UHFFFAOYSA-N
XLogP7.42
TPSA94.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.79
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

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2-[(2-chlorophenyl)methylsulfanyl]-3-nitropyridine
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[amino-[(3-nitro-2-pyridinyl)sulfanyl]methylidene]azanium chloride
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2-[(3-nitro-2-pyridinyl)sulfanyl]ethyl 3-chlorobenzoate
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3-nitro-2-phenoxypyridine;2-phenoxypyridin-3-amine
CID 160580310
2-[(3-nitrophenyl)methylsulfanyl]pyridin-3-amine
CID 43300860
2-(3-chloro-2-methylpropyl)sulfanyl-3-nitropyridine
CID 66103569
2-nitro-N-(2-phenylsulfanylethyl)pyridin-3-amine
CID 115585673

Frequently Asked Questions

What is the IUPAC name of 3-nitro-2-(2-phenylsulfanylethylsulfanyl)pyridine;2-(2-phenylsulfanylethylsulfanyl)pyridin-3-amine?
The IUPAC name of 3-nitro-2-(2-phenylsulfanylethylsulfanyl)pyridine;2-(2-phenylsulfanylethylsulfanyl)pyridin-3-amine (CID 159331718) is 3-nitro-2-(2-phenylsulfanylethylsulfanyl)pyridine;2-(2-phenylsulfanylethylsulfanyl)pyridin-3-amine.
What is the SMILES notation for 3-nitro-2-(2-phenylsulfanylethylsulfanyl)pyridine;2-(2-phenylsulfanylethylsulfanyl)pyridin-3-amine?
The canonical SMILES for 3-nitro-2-(2-phenylsulfanylethylsulfanyl)pyridine;2-(2-phenylsulfanylethylsulfanyl)pyridin-3-amine is Nc1cccnc1SCCSc1ccccc1.O=[N+]([O-])c1cccnc1SCCSc1ccccc1.
What is the InChIKey of 3-nitro-2-(2-phenylsulfanylethylsulfanyl)pyridine;2-(2-phenylsulfanylethylsulfanyl)pyridin-3-amine?
The InChIKey is LFATYAWRFSMDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2S2.C13H14N2S2/c16-15(17)12-7-4-8-14-13(12)19-10-9-18-11-5-2-1-3-6-11;14-12-7-4-8-15-13(12)17-10-9-16-11-5-2-1-3-6-11/h1-8H,9-10H2;1-8H,9-10,14H2.
What are the key properties of 3-nitro-2-(2-phenylsulfanylethylsulfanyl)pyridine;2-(2-phenylsulfanylethylsulfanyl)pyridin-3-amine?
3-nitro-2-(2-phenylsulfanylethylsulfanyl)pyridine;2-(2-phenylsulfanylethylsulfanyl)pyridin-3-amine has a molecular weight of 554.79 g/mol, XLogP of 7.42, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2-(2-phenylsulfanylethylsulfanyl)pyridine;2-(2-phenylsulfanylethylsulfanyl)pyridin-3-amine is sourced from PubChem (CID 159331718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).