methanethione;methyl propanoate;2-nitrobenzaldehyde

C12H15NO5S — CID 175428149

IUPACmethanethione;methyl propanoate;2-nitrobenzaldehyde
SMILESC=S.CCC(=O)OC.O=Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C7H5NO3.C4H8O2.CH2S/c9-5-6-3-1-2-4-7(6)8(10)11;1-3-4(5)6-2;1-2/h1-5H;3H2,1-2H3;1H2
InChIKeyKNHGWXQLIJYRFY-UHFFFAOYSA-N
MW285.32 g/mol
LogP2.59
Rot. Bonds3

About methanethione;methyl propanoate;2-nitrobenzaldehyde

methanethione;methyl propanoate;2-nitrobenzaldehyde (PubChem CID 175428149) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is methanethione;methyl propanoate;2-nitrobenzaldehyde.

Molecular Properties

Compound Namemethanethione;methyl propanoate;2-nitrobenzaldehyde
PubChem CID175428149
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Namemethanethione;methyl propanoate;2-nitrobenzaldehyde
SMILESC=S.CCC(=O)OC.O=Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C7H5NO3.C4H8O2.CH2S/c9-5-6-3-1-2-4-7(6)8(10)11;1-3-4(5)6-2;1-2/h1-5H;3H2,1-2H3;1H2
InChIKeyKNHGWXQLIJYRFY-UHFFFAOYSA-N
XLogP2.59
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methanethione;methyl propanoate;2-nitrobenzaldehyde?
The IUPAC name of methanethione;methyl propanoate;2-nitrobenzaldehyde (CID 175428149) is methanethione;methyl propanoate;2-nitrobenzaldehyde.
What is the SMILES notation for methanethione;methyl propanoate;2-nitrobenzaldehyde?
The canonical SMILES for methanethione;methyl propanoate;2-nitrobenzaldehyde is C=S.CCC(=O)OC.O=Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of methanethione;methyl propanoate;2-nitrobenzaldehyde?
The InChIKey is KNHGWXQLIJYRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO3.C4H8O2.CH2S/c9-5-6-3-1-2-4-7(6)8(10)11;1-3-4(5)6-2;1-2/h1-5H;3H2,1-2H3;1H2.
What are the key properties of methanethione;methyl propanoate;2-nitrobenzaldehyde?
methanethione;methyl propanoate;2-nitrobenzaldehyde has a molecular weight of 285.32 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methanethione;methyl propanoate;2-nitrobenzaldehyde is sourced from PubChem (CID 175428149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).