6-chloro-2-(3-methylbutan-2-ylsulfanyl)-3-nitropyridine

C10H13ClN2O2S — CID 107751113

IUPAC6-chloro-2-(3-methylbutan-2-ylsulfanyl)-3-nitropyridine
SMILESCC(C)C(C)Sc1nc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H13ClN2O2S/c1-6(2)7(3)16-10-8(13(14)15)4-5-9(11)12-10/h4-7H,1-3H3
InChIKeyYAUWXHYPGRLADT-UHFFFAOYSA-N
MW260.75 g/mol
LogP3.78
Rot. Bonds4

About 6-chloro-2-(3-methylbutan-2-ylsulfanyl)-3-nitropyridine

6-chloro-2-(3-methylbutan-2-ylsulfanyl)-3-nitropyridine (PubChem CID 107751113) has the molecular formula C10H13ClN2O2S and a molecular weight of 260.75 g/mol. Its IUPAC name is 6-chloro-2-(3-methylbutan-2-ylsulfanyl)-3-nitropyridine.

Molecular Properties

Compound Name6-chloro-2-(3-methylbutan-2-ylsulfanyl)-3-nitropyridine
PubChem CID107751113
Molecular FormulaC10H13ClN2O2S
Molecular Weight260.75 g/mol
Exact Mass260.04
IUPAC Name6-chloro-2-(3-methylbutan-2-ylsulfanyl)-3-nitropyridine
SMILESCC(C)C(C)Sc1nc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H13ClN2O2S/c1-6(2)7(3)16-10-8(13(14)15)4-5-9(11)12-10/h4-7H,1-3H3
InChIKeyYAUWXHYPGRLADT-UHFFFAOYSA-N
XLogP3.78
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.75
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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

3-[(6-chloro-3-nitro-2-pyridinyl)sulfanyl]butan-2-ol
CID 107770921
6-(3-methylbutan-2-ylsulfanyl)-5-nitropyridine-2-carboxylic acid
CID 107747311
6-chloro-3-nitro-2-propan-2-ylpyridine
CID 79079026
6-chloro-2-(2,5-dichlorophenyl)sulfanyl-3-nitropyridine
CID 43260475
3-[[6-(methylamino)-3-nitro-2-pyridinyl]sulfanyl]butan-2-ol
CID 107772864
2-benzylsulfanyl-6-chloro-3-nitropyridine
CID 43260471
6-chloro-N-(3,3-dimethylbutan-2-yl)-3-nitropyridin-2-amine
CID 104829509
6-chloro-2-iodo-3-nitropyridine
CID 130882718
2-[(6-chloro-3-nitro-2-pyridinyl)sulfanyl]pyrazine
CID 63380617
2-(4-chlorobutan-2-ylsulfanyl)-6-methyl-3-nitropyridine
CID 81136329
6-chloro-2-(cyclopentylmethylsulfanyl)-3-nitropyridine
CID 55177345
2-[(6-methyl-3-nitro-2-pyridinyl)sulfanyl]propan-1-ol
CID 115715221

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(3-methylbutan-2-ylsulfanyl)-3-nitropyridine?
The IUPAC name of 6-chloro-2-(3-methylbutan-2-ylsulfanyl)-3-nitropyridine (CID 107751113) is 6-chloro-2-(3-methylbutan-2-ylsulfanyl)-3-nitropyridine.
What is the SMILES notation for 6-chloro-2-(3-methylbutan-2-ylsulfanyl)-3-nitropyridine?
The canonical SMILES for 6-chloro-2-(3-methylbutan-2-ylsulfanyl)-3-nitropyridine is CC(C)C(C)Sc1nc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 6-chloro-2-(3-methylbutan-2-ylsulfanyl)-3-nitropyridine?
The InChIKey is YAUWXHYPGRLADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O2S/c1-6(2)7(3)16-10-8(13(14)15)4-5-9(11)12-10/h4-7H,1-3H3.
What are the key properties of 6-chloro-2-(3-methylbutan-2-ylsulfanyl)-3-nitropyridine?
6-chloro-2-(3-methylbutan-2-ylsulfanyl)-3-nitropyridine has a molecular weight of 260.75 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(3-methylbutan-2-ylsulfanyl)-3-nitropyridine is sourced from PubChem (CID 107751113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).