2-benzylsulfanyl-6-methoxy-3-nitropyridine

C13H12N2O3S — CID 135308487

IUPAC2-benzylsulfanyl-6-methoxy-3-nitropyridine
SMILESCOc1ccc([N+](=O)[O-])c(SCc2ccccc2)n1
InChIInChI=1S/C13H12N2O3S/c1-18-12-8-7-11(15(16)17)13(14-12)19-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3
InChIKeyGYYMRKRVDXAKMA-UHFFFAOYSA-N
MW276.32 g/mol
LogP3.29
Rot. Bonds5

About 2-benzylsulfanyl-6-methoxy-3-nitropyridine

2-benzylsulfanyl-6-methoxy-3-nitropyridine (PubChem CID 135308487) has the molecular formula C13H12N2O3S and a molecular weight of 276.32 g/mol. Its IUPAC name is 2-benzylsulfanyl-6-methoxy-3-nitropyridine.

Molecular Properties

Compound Name2-benzylsulfanyl-6-methoxy-3-nitropyridine
PubChem CID135308487
Molecular FormulaC13H12N2O3S
Molecular Weight276.32 g/mol
Exact Mass276.06
IUPAC Name2-benzylsulfanyl-6-methoxy-3-nitropyridine
SMILESCOc1ccc([N+](=O)[O-])c(SCc2ccccc2)n1
InChIInChI=1S/C13H12N2O3S/c1-18-12-8-7-11(15(16)17)13(14-12)19-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3
InChIKeyGYYMRKRVDXAKMA-UHFFFAOYSA-N
XLogP3.29
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 53.29
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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Related Compounds

2-benzylsulfanyl-6-chloro-3-nitropyridine
CID 43260471
6-benzylsulfanyl-N-methyl-5-nitropyridin-2-amine
CID 80885163
2-[(6-methoxy-3-nitro-2-pyridinyl)sulfanyl]ethanesulfonamide
CID 115323386
2-(3-chloropropylsulfanyl)-6-methoxy-3-nitropyridine
CID 115323207
methyl 3-[(6-methoxy-3-nitro-2-pyridinyl)sulfanyl]propanoate
CID 142411399
2-benzylsulfanyl-4-(4-methoxyphenoxy)-1-nitrobenzene
CID 155676069
CID 157299402
CID 157299402
2,6-bis[(4-chlorophenyl)methylsulfanyl]-3-nitropyridine
CID 16654160
3-benzylsulfanyl-6-methoxypyridazine
CID 86259421
2-benzylsulfanyl-7-methyl-3-nitro-7,8-dihydro-6H-quinolin-5-one
CID 143095889
methyl 4-(3-benzylsulfanyl-4-nitropyrazol-1-yl)benzoate
CID 176705311
6-methoxy-3-nitro-2-propan-2-ylpyridine
CID 146296357

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-6-methoxy-3-nitropyridine?
The IUPAC name of 2-benzylsulfanyl-6-methoxy-3-nitropyridine (CID 135308487) is 2-benzylsulfanyl-6-methoxy-3-nitropyridine.
What is the SMILES notation for 2-benzylsulfanyl-6-methoxy-3-nitropyridine?
The canonical SMILES for 2-benzylsulfanyl-6-methoxy-3-nitropyridine is COc1ccc([N+](=O)[O-])c(SCc2ccccc2)n1.
What is the InChIKey of 2-benzylsulfanyl-6-methoxy-3-nitropyridine?
The InChIKey is GYYMRKRVDXAKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S/c1-18-12-8-7-11(15(16)17)13(14-12)19-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3.
What are the key properties of 2-benzylsulfanyl-6-methoxy-3-nitropyridine?
2-benzylsulfanyl-6-methoxy-3-nitropyridine has a molecular weight of 276.32 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-6-methoxy-3-nitropyridine is sourced from PubChem (CID 135308487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).