methyl 2-methyl-3-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylpropanoate

C12H12F3NO4S — CID 66113339

IUPACmethyl 2-methyl-3-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylpropanoate
SMILESCOC(=O)C(C)CSc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C12H12F3NO4S/c1-7(11(17)20-2)6-21-10-4-3-8(16(18)19)5-9(10)12(13,14)15/h3-5,7H,6H2,1-2H3
InChIKeyMPTVBJZDULTZOW-UHFFFAOYSA-N
MW323.29 g/mol
LogP3.51
Rot. Bonds5

About methyl 2-methyl-3-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylpropanoate

methyl 2-methyl-3-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylpropanoate (PubChem CID 66113339) has the molecular formula C12H12F3NO4S and a molecular weight of 323.29 g/mol. Its IUPAC name is methyl 2-methyl-3-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylpropanoate
PubChem CID66113339
Molecular FormulaC12H12F3NO4S
Molecular Weight323.29 g/mol
Exact Mass323.04
IUPAC Namemethyl 2-methyl-3-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylpropanoate
SMILESCOC(=O)C(C)CSc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C12H12F3NO4S/c1-7(11(17)20-2)6-21-10-4-3-8(16(18)19)5-9(10)12(13,14)15/h3-5,7H,6H2,1-2H3
InChIKeyMPTVBJZDULTZOW-UHFFFAOYSA-N
XLogP3.51
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.29
LogP ≤ 53.51
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylpropanoate?
The IUPAC name of methyl 2-methyl-3-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylpropanoate (CID 66113339) is methyl 2-methyl-3-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylpropanoate.
What is the SMILES notation for methyl 2-methyl-3-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylpropanoate?
The canonical SMILES for methyl 2-methyl-3-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylpropanoate is COC(=O)C(C)CSc1ccc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of methyl 2-methyl-3-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylpropanoate?
The InChIKey is MPTVBJZDULTZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO4S/c1-7(11(17)20-2)6-21-10-4-3-8(16(18)19)5-9(10)12(13,14)15/h3-5,7H,6H2,1-2H3.
What are the key properties of methyl 2-methyl-3-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylpropanoate?
methyl 2-methyl-3-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylpropanoate has a molecular weight of 323.29 g/mol, XLogP of 3.51, 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-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylpropanoate is sourced from PubChem (CID 66113339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).