2-[(3,4-dichlorophenyl)methylsulfanyl]-5-nitropyridine

C12H8Cl2N2O2S — CID 2960257

IUPAC2-[(3,4-dichlorophenyl)methylsulfanyl]-5-nitropyridine
SMILESO=[N+]([O-])c1ccc(SCc2ccc(Cl)c(Cl)c2)nc1
InChIInChI=1S/C12H8Cl2N2O2S/c13-10-3-1-8(5-11(10)14)7-19-12-4-2-9(6-15-12)16(17)18/h1-6H,7H2
InChIKeyHSPMJJOCQBOCKX-UHFFFAOYSA-N
MW315.18 g/mol
LogP4.59
Rot. Bonds4

About 2-[(3,4-dichlorophenyl)methylsulfanyl]-5-nitropyridine

2-[(3,4-dichlorophenyl)methylsulfanyl]-5-nitropyridine (PubChem CID 2960257) has the molecular formula C12H8Cl2N2O2S and a molecular weight of 315.18 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methylsulfanyl]-5-nitropyridine.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methylsulfanyl]-5-nitropyridine
PubChem CID2960257
Molecular FormulaC12H8Cl2N2O2S
Molecular Weight315.18 g/mol
Exact Mass313.97
IUPAC Name2-[(3,4-dichlorophenyl)methylsulfanyl]-5-nitropyridine
SMILESO=[N+]([O-])c1ccc(SCc2ccc(Cl)c(Cl)c2)nc1
InChIInChI=1S/C12H8Cl2N2O2S/c13-10-3-1-8(5-11(10)14)7-19-12-4-2-9(6-15-12)16(17)18/h1-6H,7H2
InChIKeyHSPMJJOCQBOCKX-UHFFFAOYSA-N
XLogP4.59
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.18
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

2-[(4-bromophenyl)methylsulfanyl]-5-nitropyridine
CID 4910238
2-benzylsulfanyl-5-nitropyridine;6-benzylsulfanylpyridin-3-amine
CID 167555287
1-(3,4-dichlorophenyl)-2-(5-nitro-2-pyridinyl)propan-2-amine
CID 70086432
2-[(5-nitro-2-pyridinyl)sulfanyl]ethanol
CID 43385380
2-(1H-imidazol-5-ylmethylsulfanyl)-5-nitropyridine
CID 10331662
1-[(3,4-dichlorophenyl)methyl]-4-[(4-nitrophenyl)methyl]pyridin-1-ium
CID 78788376
5-nitro-2-[(4-propan-2-ylphenyl)methyldisulfanyl]pyridine
CID 23624880
2-[(3-nitrophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine
CID 27585815
ethane;2-methylsulfanyl-5-nitropyridine
CID 142860412
N-(3,5-dichlorophenyl)-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide
CID 16654172
4-chloro-3-[(4-nitrophenyl)methylsulfanyl]aniline
CID 79134517
2-(ethyldisulfanyl)-5-nitropyridine
CID 58752642

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methylsulfanyl]-5-nitropyridine?
The IUPAC name of 2-[(3,4-dichlorophenyl)methylsulfanyl]-5-nitropyridine (CID 2960257) is 2-[(3,4-dichlorophenyl)methylsulfanyl]-5-nitropyridine.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methylsulfanyl]-5-nitropyridine?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methylsulfanyl]-5-nitropyridine is O=[N+]([O-])c1ccc(SCc2ccc(Cl)c(Cl)c2)nc1.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methylsulfanyl]-5-nitropyridine?
The InChIKey is HSPMJJOCQBOCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2N2O2S/c13-10-3-1-8(5-11(10)14)7-19-12-4-2-9(6-15-12)16(17)18/h1-6H,7H2.
What are the key properties of 2-[(3,4-dichlorophenyl)methylsulfanyl]-5-nitropyridine?
2-[(3,4-dichlorophenyl)methylsulfanyl]-5-nitropyridine has a molecular weight of 315.18 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methylsulfanyl]-5-nitropyridine is sourced from PubChem (CID 2960257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).