methyl 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfanyl]butanoate

C13H18N2O4S — CID 103185378

IUPACmethyl 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfanyl]butanoate
SMILESCOC(=O)CC(C)SCc1ncc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C13H18N2O4S/c1-8-6-14-11(10(3)13(8)15(17)18)7-20-9(2)5-12(16)19-4/h6,9H,5,7H2,1-4H3
InChIKeyPWBZLZCAGJFFRE-UHFFFAOYSA-N
MW298.36 g/mol
LogP2.79
Rot. Bonds6

About methyl 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfanyl]butanoate

methyl 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfanyl]butanoate (PubChem CID 103185378) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is methyl 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfanyl]butanoate.

Molecular Properties

Compound Namemethyl 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfanyl]butanoate
PubChem CID103185378
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Namemethyl 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfanyl]butanoate
SMILESCOC(=O)CC(C)SCc1ncc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C13H18N2O4S/c1-8-6-14-11(10(3)13(8)15(17)18)7-20-9(2)5-12(16)19-4/h6,9H,5,7H2,1-4H3
InChIKeyPWBZLZCAGJFFRE-UHFFFAOYSA-N
XLogP2.79
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 52.79
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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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfanyl]butanoate?
The IUPAC name of methyl 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfanyl]butanoate (CID 103185378) is methyl 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfanyl]butanoate.
What is the SMILES notation for methyl 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfanyl]butanoate?
The canonical SMILES for methyl 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfanyl]butanoate is COC(=O)CC(C)SCc1ncc(C)c([N+](=O)[O-])c1C.
What is the InChIKey of methyl 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfanyl]butanoate?
The InChIKey is PWBZLZCAGJFFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-8-6-14-11(10(3)13(8)15(17)18)7-20-9(2)5-12(16)19-4/h6,9H,5,7H2,1-4H3.
What are the key properties of methyl 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfanyl]butanoate?
methyl 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfanyl]butanoate has a molecular weight of 298.36 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfanyl]butanoate is sourced from PubChem (CID 103185378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).