methyl 2-methyl-3-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]propanoate

C11H14N2O4S — CID 80711867

IUPACmethyl 2-methyl-3-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]propanoate
SMILESCOC(=O)C(C)CSc1ccc([N+](=O)[O-])c(C)n1
InChIInChI=1S/C11H14N2O4S/c1-7(11(14)17-3)6-18-10-5-4-9(13(15)16)8(2)12-10/h4-5,7H,6H2,1-3H3
InChIKeyGKDLNWVKWWRPGI-UHFFFAOYSA-N
MW270.31 g/mol
LogP2.20
Rot. Bonds5

About methyl 2-methyl-3-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]propanoate

methyl 2-methyl-3-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]propanoate (PubChem CID 80711867) has the molecular formula C11H14N2O4S and a molecular weight of 270.31 g/mol. Its IUPAC name is methyl 2-methyl-3-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]propanoate
PubChem CID80711867
Molecular FormulaC11H14N2O4S
Molecular Weight270.31 g/mol
Exact Mass270.07
IUPAC Namemethyl 2-methyl-3-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]propanoate
SMILESCOC(=O)C(C)CSc1ccc([N+](=O)[O-])c(C)n1
InChIInChI=1S/C11H14N2O4S/c1-7(11(14)17-3)6-18-10-5-4-9(13(15)16)8(2)12-10/h4-5,7H,6H2,1-3H3
InChIKeyGKDLNWVKWWRPGI-UHFFFAOYSA-N
XLogP2.20
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

methyl 3-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]-2-methylpropanoate
CID 79828136
methyl 2-methyl-3-(2-methyl-6-nitrophenyl)sulfanylpropanoate
CID 113333872
3-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]butan-2-ol
CID 103764768
methyl 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]-2-methylpropanoate
CID 104507567
3-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]propane-1,2-diol
CID 79815553
methyl 2-methyl-3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)sulfanylpropanoate
CID 66113787
methyl 3-[(6-amino-5-nitro-2-pyridinyl)-methylamino]-2-methylpropanoate
CID 79815567
methyl 3-(5-fluoro-4-iodo-2-nitrophenyl)sulfanyl-2-methylpropanoate
CID 66115797
methyl 2-methyl-3-pyridazin-3-ylsulfanylpropanoate
CID 66115358
methyl 3-[(5-chloro-2-nitrophenyl)methylsulfanyl]-2-methylpropanoate
CID 79215441
methyl 2-methyl-3-[2-(2-nitrophenyl)ethylsulfanyl]propanoate
CID 66114664
ethyl 6-(3-methoxy-2-methyl-3-oxopropyl)sulfanylpyridine-3-carboxylate
CID 66116248

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]propanoate?
The IUPAC name of methyl 2-methyl-3-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]propanoate (CID 80711867) is methyl 2-methyl-3-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]propanoate.
What is the SMILES notation for methyl 2-methyl-3-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]propanoate?
The canonical SMILES for methyl 2-methyl-3-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]propanoate is COC(=O)C(C)CSc1ccc([N+](=O)[O-])c(C)n1.
What is the InChIKey of methyl 2-methyl-3-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]propanoate?
The InChIKey is GKDLNWVKWWRPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4S/c1-7(11(14)17-3)6-18-10-5-4-9(13(15)16)8(2)12-10/h4-5,7H,6H2,1-3H3.
What are the key properties of methyl 2-methyl-3-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]propanoate?
methyl 2-methyl-3-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]propanoate has a molecular weight of 270.31 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]propanoate is sourced from PubChem (CID 80711867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).