2-[(2-chlorophenyl)methylsulfanyl]-3-nitropyridine

C12H9ClN2O2S — CID 133273785

IUPAC2-[(2-chlorophenyl)methylsulfanyl]-3-nitropyridine
SMILESO=[N+]([O-])c1cccnc1SCc1ccccc1Cl
InChIInChI=1S/C12H9ClN2O2S/c13-10-5-2-1-4-9(10)8-18-12-11(15(16)17)6-3-7-14-12/h1-7H,8H2
InChIKeyBHGKQRZZOGYKKI-UHFFFAOYSA-N
MW280.74 g/mol
LogP3.94
Rot. Bonds4

About 2-[(2-chlorophenyl)methylsulfanyl]-3-nitropyridine

2-[(2-chlorophenyl)methylsulfanyl]-3-nitropyridine (PubChem CID 133273785) has the molecular formula C12H9ClN2O2S and a molecular weight of 280.74 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-3-nitropyridine.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanyl]-3-nitropyridine
PubChem CID133273785
Molecular FormulaC12H9ClN2O2S
Molecular Weight280.74 g/mol
Exact Mass280.01
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]-3-nitropyridine
SMILESO=[N+]([O-])c1cccnc1SCc1ccccc1Cl
InChIInChI=1S/C12H9ClN2O2S/c13-10-5-2-1-4-9(10)8-18-12-11(15(16)17)6-3-7-14-12/h1-7H,8H2
InChIKeyBHGKQRZZOGYKKI-UHFFFAOYSA-N
XLogP3.94
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.74
LogP ≤ 53.94
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

3-chloro-2-[(2-chlorophenyl)methylsulfanyl]pyridine
CID 47152859
2-[(3-chloro-2-pyridinyl)sulfanylmethyl]-6-nitrobenzoic acid
CID 104825249
2-(3-chloro-2-methylpropyl)sulfanyl-3-nitropyridine
CID 66103569
2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-3-nitropyridine
CID 47458840
2-[(4-bromo-3-nitrophenyl)methylsulfanyl]-3-chloropyridine
CID 115558295
N-ethyl-3-[(2-nitrophenyl)sulfanylmethyl]pyridin-2-amine
CID 62467315
3-chloro-2-[(2-methylphenyl)methylsulfanyl]pyridine
CID 47129961
3-nitro-2-[(3-nitro-2-pyridinyl)trisulfanyl]pyridine
CID 18670954
2-(2-methoxyethylsulfanyl)-3-nitropyridine
CID 133275081
[2-[(3-bromo-2-pyridinyl)sulfanylmethyl]-6-nitrophenyl]hydrazine
CID 107353493
3-chloro-2-[(2-chlorophenyl)methylsulfanyl]pyridine-4-carbonitrile
CID 107060790
3-nitro-2-octylsulfanylpyridine
CID 174979790

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-3-nitropyridine?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-3-nitropyridine (CID 133273785) is 2-[(2-chlorophenyl)methylsulfanyl]-3-nitropyridine.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]-3-nitropyridine?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-3-nitropyridine is O=[N+]([O-])c1cccnc1SCc1ccccc1Cl.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-3-nitropyridine?
The InChIKey is BHGKQRZZOGYKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O2S/c13-10-5-2-1-4-9(10)8-18-12-11(15(16)17)6-3-7-14-12/h1-7H,8H2.
What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-3-nitropyridine?
2-[(2-chlorophenyl)methylsulfanyl]-3-nitropyridine has a molecular weight of 280.74 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfanyl]-3-nitropyridine is sourced from PubChem (CID 133273785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).