methyl 2-[2-methylsulfanyl-5-nitro-4-(trifluoromethyl)phenyl]acetate

C11H10F3NO4S — CID 164549929

IUPACmethyl 2-[2-methylsulfanyl-5-nitro-4-(trifluoromethyl)phenyl]acetate
SMILESCOC(=O)Cc1cc([N+](=O)[O-])c(C(F)(F)F)cc1SC
InChIInChI=1S/C11H10F3NO4S/c1-19-10(16)4-6-3-8(15(17)18)7(11(12,13)14)5-9(6)20-2/h3,5H,4H2,1-2H3
InChIKeyRUEKDQFWDUYVDV-UHFFFAOYSA-N
MW309.27 g/mol
LogP3.05
Rot. Bonds4

About methyl 2-[2-methylsulfanyl-5-nitro-4-(trifluoromethyl)phenyl]acetate

methyl 2-[2-methylsulfanyl-5-nitro-4-(trifluoromethyl)phenyl]acetate (PubChem CID 164549929) has the molecular formula C11H10F3NO4S and a molecular weight of 309.27 g/mol. Its IUPAC name is methyl 2-[2-methylsulfanyl-5-nitro-4-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-methylsulfanyl-5-nitro-4-(trifluoromethyl)phenyl]acetate
PubChem CID164549929
Molecular FormulaC11H10F3NO4S
Molecular Weight309.27 g/mol
Exact Mass309.03
IUPAC Namemethyl 2-[2-methylsulfanyl-5-nitro-4-(trifluoromethyl)phenyl]acetate
SMILESCOC(=O)Cc1cc([N+](=O)[O-])c(C(F)(F)F)cc1SC
InChIInChI=1S/C11H10F3NO4S/c1-19-10(16)4-6-3-8(15(17)18)7(11(12,13)14)5-9(6)20-2/h3,5H,4H2,1-2H3
InChIKeyRUEKDQFWDUYVDV-UHFFFAOYSA-N
XLogP3.05
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.27
LogP ≤ 53.05
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

Ethyl 3-[2-nitro-4-(trifluoromethyl)phenyl]-2-propylsulfanylpropanoate
CID 12139063
(3-Methylsulfanyl-5-trifluoromethyl-phenyl)-(4-nitro-2-trifluoromethyl-phenylsulfanyl)-acetic acid methyl ester
CID 59713021
Methyl 2-(3-nitro-4-(trifluoromethyl)phenyl)acetate
CID 71627082
Tert-butyl 3-[5-nitro-2-(trifluoromethylsulfanyl)phenyl]propanoate
CID 160730248
Methyl 2-[5-amino-2-methylsulfanyl-4-(trifluoromethyl)phenyl]acetate
CID 164549827
Methyl 2-[2-fluoro-5-nitro-4-(trifluoromethyl)phenyl]acetate
CID 164549916
Methyl 2-(2-fluoro-3-nitro-6-phenylsulfanylphenyl)acetate
CID 10936135
Methyl 2-(6-fluoro-3-nitro-2-phenylsulfanylphenyl)acetate
CID 10969282
Ethyl 2-(3-nitro-4-(trifluoromethyl)phenyl)acetate
CID 71720955
Ethyl 3-[2-nitro-4-(trifluoromethyl)phenyl]-3-propylsulfanylpropanoate
CID 101361721
Ethyl 2-[2-cyano-3-nitro-6-(trifluoromethylsulfanyl)phenyl]acetate
CID 134654122
Ethyl 2-[4-cyano-5-nitro-2-(trifluoromethylsulfanyl)phenyl]acetate
CID 134654129

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-methylsulfanyl-5-nitro-4-(trifluoromethyl)phenyl]acetate?
The IUPAC name of methyl 2-[2-methylsulfanyl-5-nitro-4-(trifluoromethyl)phenyl]acetate (CID 164549929) is methyl 2-[2-methylsulfanyl-5-nitro-4-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for methyl 2-[2-methylsulfanyl-5-nitro-4-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for methyl 2-[2-methylsulfanyl-5-nitro-4-(trifluoromethyl)phenyl]acetate is COC(=O)Cc1cc([N+](=O)[O-])c(C(F)(F)F)cc1SC.
What is the InChIKey of methyl 2-[2-methylsulfanyl-5-nitro-4-(trifluoromethyl)phenyl]acetate?
The InChIKey is RUEKDQFWDUYVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO4S/c1-19-10(16)4-6-3-8(15(17)18)7(11(12,13)14)5-9(6)20-2/h3,5H,4H2,1-2H3.
What are the key properties of methyl 2-[2-methylsulfanyl-5-nitro-4-(trifluoromethyl)phenyl]acetate?
methyl 2-[2-methylsulfanyl-5-nitro-4-(trifluoromethyl)phenyl]acetate has a molecular weight of 309.27 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-methylsulfanyl-5-nitro-4-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 164549929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).