5-nitro-2-[(4-propan-2-ylphenyl)methyldisulfanyl]pyridine

C15H16N2O2S2 — CID 23624880

IUPAC5-nitro-2-[(4-propan-2-ylphenyl)methyldisulfanyl]pyridine
SMILESCC(C)c1ccc(CSSc2ccc([N+](=O)[O-])cn2)cc1
InChIInChI=1S/C15H16N2O2S2/c1-11(2)13-5-3-12(4-6-13)10-20-21-15-8-7-14(9-16-15)17(18)19/h3-9,11H,10H2,1-2H3
InChIKeyQCWSVUOFGJIICZ-UHFFFAOYSA-N
MW320.44 g/mol
LogP5.05
Rot. Bonds6

About 5-nitro-2-[(4-propan-2-ylphenyl)methyldisulfanyl]pyridine

5-nitro-2-[(4-propan-2-ylphenyl)methyldisulfanyl]pyridine (PubChem CID 23624880) has the molecular formula C15H16N2O2S2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 5-nitro-2-[(4-propan-2-ylphenyl)methyldisulfanyl]pyridine.

Molecular Properties

Compound Name5-nitro-2-[(4-propan-2-ylphenyl)methyldisulfanyl]pyridine
PubChem CID23624880
Molecular FormulaC15H16N2O2S2
Molecular Weight320.44 g/mol
Exact Mass320.07
IUPAC Name5-nitro-2-[(4-propan-2-ylphenyl)methyldisulfanyl]pyridine
SMILESCC(C)c1ccc(CSSc2ccc([N+](=O)[O-])cn2)cc1
InChIInChI=1S/C15H16N2O2S2/c1-11(2)13-5-3-12(4-6-13)10-20-21-15-8-7-14(9-16-15)17(18)19/h3-9,11H,10H2,1-2H3
InChIKeyQCWSVUOFGJIICZ-UHFFFAOYSA-N
XLogP5.05
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.44
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', '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

2-(ethyldisulfanyl)-5-nitropyridine
CID 58752642
2-[(5-nitro-2-pyridinyl)disulfanyl]propan-1-amine
CID 118938615
2-[(4-bromophenyl)methylsulfanyl]-5-nitropyridine
CID 4910238
(3R)-3-[(5-nitro-2-pyridinyl)disulfanyl]butan-1-ol
CID 126748954
2-[(3,4-dichlorophenyl)methylsulfanyl]-5-nitropyridine
CID 2960257
S-[(4-nitrophenyl)methyl] 4-propan-2-ylbenzenecarbothioate
CID 54753420
ethane;2-methylsulfanyl-5-nitropyridine
CID 142860412
4-[(5-nitro-2-pyridinyl)disulfanyl]pentanoic acid
CID 22382883
4-[(5-nitro-2-pyridinyl)disulfanyl]pentanamide
CID 88563057
3-[(5-nitro-2-pyridinyl)disulfanyl]butan-2-yl carbonochloridate;1-[(5-nitro-2-pyridinyl)disulfanyl]propan-2-yl carbonochloridate
CID 135304096
chloro 3-[(5-nitro-2-pyridinyl)disulfanyl]propanoate
CID 135304033
1-[2-chloro-2-(4-propan-2-ylphenyl)ethyl]-4-nitrobenzene
CID 63518674

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-[(4-propan-2-ylphenyl)methyldisulfanyl]pyridine?
The IUPAC name of 5-nitro-2-[(4-propan-2-ylphenyl)methyldisulfanyl]pyridine (CID 23624880) is 5-nitro-2-[(4-propan-2-ylphenyl)methyldisulfanyl]pyridine.
What is the SMILES notation for 5-nitro-2-[(4-propan-2-ylphenyl)methyldisulfanyl]pyridine?
The canonical SMILES for 5-nitro-2-[(4-propan-2-ylphenyl)methyldisulfanyl]pyridine is CC(C)c1ccc(CSSc2ccc([N+](=O)[O-])cn2)cc1.
What is the InChIKey of 5-nitro-2-[(4-propan-2-ylphenyl)methyldisulfanyl]pyridine?
The InChIKey is QCWSVUOFGJIICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S2/c1-11(2)13-5-3-12(4-6-13)10-20-21-15-8-7-14(9-16-15)17(18)19/h3-9,11H,10H2,1-2H3.
What are the key properties of 5-nitro-2-[(4-propan-2-ylphenyl)methyldisulfanyl]pyridine?
5-nitro-2-[(4-propan-2-ylphenyl)methyldisulfanyl]pyridine has a molecular weight of 320.44 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[(4-propan-2-ylphenyl)methyldisulfanyl]pyridine is sourced from PubChem (CID 23624880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).