methyl 2-[3-methylsulfanyl-5-(trifluoromethyl)phenyl]-2-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylacetate

C18H13F6NO4S2 — CID 59713021

IUPACmethyl 2-[3-methylsulfanyl-5-(trifluoromethyl)phenyl]-2-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylacetate
SMILESCOC(=O)C(Sc1ccc([N+](=O)[O-])cc1C(F)(F)F)c1cc(SC)cc(C(F)(F)F)c1
InChIInChI=1S/C18H13F6NO4S2/c1-29-16(26)15(9-5-10(17(19,20)21)7-12(6-9)30-2)31-14-4-3-11(25(27)28)8-13(14)18(22,23)24/h3-8,15H,1-2H3
InChIKeySZJUEEMOGVAZSZ-UHFFFAOYSA-N
MW485.43 g/mol
LogP6.36
Rot. Bonds6

About methyl 2-[3-methylsulfanyl-5-(trifluoromethyl)phenyl]-2-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylacetate

methyl 2-[3-methylsulfanyl-5-(trifluoromethyl)phenyl]-2-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylacetate (PubChem CID 59713021) has the molecular formula C18H13F6NO4S2 and a molecular weight of 485.43 g/mol. Its IUPAC name is methyl 2-[3-methylsulfanyl-5-(trifluoromethyl)phenyl]-2-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[3-methylsulfanyl-5-(trifluoromethyl)phenyl]-2-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylacetate
PubChem CID59713021
Molecular FormulaC18H13F6NO4S2
Molecular Weight485.43 g/mol
Exact Mass485.02
IUPAC Namemethyl 2-[3-methylsulfanyl-5-(trifluoromethyl)phenyl]-2-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylacetate
SMILESCOC(=O)C(Sc1ccc([N+](=O)[O-])cc1C(F)(F)F)c1cc(SC)cc(C(F)(F)F)c1
InChIInChI=1S/C18H13F6NO4S2/c1-29-16(26)15(9-5-10(17(19,20)21)7-12(6-9)30-2)31-14-4-3-11(25(27)28)8-13(14)18(22,23)24/h3-8,15H,1-2H3
InChIKeySZJUEEMOGVAZSZ-UHFFFAOYSA-N
XLogP6.36
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.43
LogP ≤ 56.36
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 2-[3-methylsulfanyl-5-(trifluoromethyl)phenyl]-2-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylacetate?
The IUPAC name of methyl 2-[3-methylsulfanyl-5-(trifluoromethyl)phenyl]-2-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylacetate (CID 59713021) is methyl 2-[3-methylsulfanyl-5-(trifluoromethyl)phenyl]-2-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[3-methylsulfanyl-5-(trifluoromethyl)phenyl]-2-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylacetate?
The canonical SMILES for methyl 2-[3-methylsulfanyl-5-(trifluoromethyl)phenyl]-2-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylacetate is COC(=O)C(Sc1ccc([N+](=O)[O-])cc1C(F)(F)F)c1cc(SC)cc(C(F)(F)F)c1.
What is the InChIKey of methyl 2-[3-methylsulfanyl-5-(trifluoromethyl)phenyl]-2-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylacetate?
The InChIKey is SZJUEEMOGVAZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F6NO4S2/c1-29-16(26)15(9-5-10(17(19,20)21)7-12(6-9)30-2)31-14-4-3-11(25(27)28)8-13(14)18(22,23)24/h3-8,15H,1-2H3.
What are the key properties of methyl 2-[3-methylsulfanyl-5-(trifluoromethyl)phenyl]-2-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylacetate?
methyl 2-[3-methylsulfanyl-5-(trifluoromethyl)phenyl]-2-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylacetate has a molecular weight of 485.43 g/mol, XLogP of 6.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-methylsulfanyl-5-(trifluoromethyl)phenyl]-2-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylacetate is sourced from PubChem (CID 59713021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).