methyl 2-methyl-3-(2-methyl-6-nitrophenyl)sulfanylpropanoate

C12H15NO4S — CID 113333872

IUPACmethyl 2-methyl-3-(2-methyl-6-nitrophenyl)sulfanylpropanoate
SMILESCOC(=O)C(C)CSc1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H15NO4S/c1-8-5-4-6-10(13(15)16)11(8)18-7-9(2)12(14)17-3/h4-6,9H,7H2,1-3H3
InChIKeyCDCKMGLOBNJEFZ-UHFFFAOYSA-N
MW269.32 g/mol
LogP2.80
Rot. Bonds5

About methyl 2-methyl-3-(2-methyl-6-nitrophenyl)sulfanylpropanoate

methyl 2-methyl-3-(2-methyl-6-nitrophenyl)sulfanylpropanoate (PubChem CID 113333872) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is methyl 2-methyl-3-(2-methyl-6-nitrophenyl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-(2-methyl-6-nitrophenyl)sulfanylpropanoate
PubChem CID113333872
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Namemethyl 2-methyl-3-(2-methyl-6-nitrophenyl)sulfanylpropanoate
SMILESCOC(=O)C(C)CSc1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H15NO4S/c1-8-5-4-6-10(13(15)16)11(8)18-7-9(2)12(14)17-3/h4-6,9H,7H2,1-3H3
InChIKeyCDCKMGLOBNJEFZ-UHFFFAOYSA-N
XLogP2.80
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 52.80
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

methyl 2-methyl-3-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]propanoate
CID 80711867
methyl 3-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]-2-methylpropanoate
CID 79828136
methyl 2-methyl-3-[2-(2-nitrophenyl)ethylsulfanyl]propanoate
CID 66114664
methyl 2-chloro-3-(2-methyl-6-nitrophenyl)propanoate
CID 83194876
methyl (2R)-2-methyl-3-[methyl-(2-methyl-6-nitrophenyl)sulfonylamino]propanoate
CID 94604815
methyl 2-methyl-3-[methyl-(2-methyl-6-nitrophenyl)sulfonylamino]propanoate
CID 47062224
methyl 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]-2-methylpropanoate
CID 104507567
1,3-dimethyl-2-(2-nitropropylsulfanyl)benzene
CID 139608089
2-(2,6-dinitroanilino)-3-(2,6-dinitrophenyl)sulfanyl-N-(3-methylbutyl)propanamide
CID 88957986
methyl 3-(5-fluoro-4-iodo-2-nitrophenyl)sulfanyl-2-methylpropanoate
CID 66115797
methyl (2S)-2-(2-nitrophenyl)propanoate
CID 129390195
methyl (2R)-3-(2-methoxyphenyl)sulfanyl-2-methylpropanoate
CID 59809197

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-(2-methyl-6-nitrophenyl)sulfanylpropanoate?
The IUPAC name of methyl 2-methyl-3-(2-methyl-6-nitrophenyl)sulfanylpropanoate (CID 113333872) is methyl 2-methyl-3-(2-methyl-6-nitrophenyl)sulfanylpropanoate.
What is the SMILES notation for methyl 2-methyl-3-(2-methyl-6-nitrophenyl)sulfanylpropanoate?
The canonical SMILES for methyl 2-methyl-3-(2-methyl-6-nitrophenyl)sulfanylpropanoate is COC(=O)C(C)CSc1c(C)cccc1[N+](=O)[O-].
What is the InChIKey of methyl 2-methyl-3-(2-methyl-6-nitrophenyl)sulfanylpropanoate?
The InChIKey is CDCKMGLOBNJEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-8-5-4-6-10(13(15)16)11(8)18-7-9(2)12(14)17-3/h4-6,9H,7H2,1-3H3.
What are the key properties of methyl 2-methyl-3-(2-methyl-6-nitrophenyl)sulfanylpropanoate?
methyl 2-methyl-3-(2-methyl-6-nitrophenyl)sulfanylpropanoate has a molecular weight of 269.32 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-(2-methyl-6-nitrophenyl)sulfanylpropanoate is sourced from PubChem (CID 113333872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).