ethyl 2-cyano-3-methoxy-6-(trifluoromethylsulfanyl)benzoate

C12H10F3NO3S — CID 134641455

IUPACethyl 2-cyano-3-methoxy-6-(trifluoromethylsulfanyl)benzoate
SMILESCCOC(=O)c1c(SC(F)(F)F)ccc(OC)c1C#N
InChIInChI=1S/C12H10F3NO3S/c1-3-19-11(17)10-7(6-16)8(18-2)4-5-9(10)20-12(13,14)15/h4-5H,3H2,1-2H3
InChIKeyOSLNKGUIWRGTHY-UHFFFAOYSA-N
MW305.28 g/mol
LogP3.36
Rot. Bonds4

About ethyl 2-cyano-3-methoxy-6-(trifluoromethylsulfanyl)benzoate

ethyl 2-cyano-3-methoxy-6-(trifluoromethylsulfanyl)benzoate (PubChem CID 134641455) has the molecular formula C12H10F3NO3S and a molecular weight of 305.28 g/mol. Its IUPAC name is ethyl 2-cyano-3-methoxy-6-(trifluoromethylsulfanyl)benzoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-methoxy-6-(trifluoromethylsulfanyl)benzoate
PubChem CID134641455
Molecular FormulaC12H10F3NO3S
Molecular Weight305.28 g/mol
Exact Mass305.03
IUPAC Nameethyl 2-cyano-3-methoxy-6-(trifluoromethylsulfanyl)benzoate
SMILESCCOC(=O)c1c(SC(F)(F)F)ccc(OC)c1C#N
InChIInChI=1S/C12H10F3NO3S/c1-3-19-11(17)10-7(6-16)8(18-2)4-5-9(10)20-12(13,14)15/h4-5H,3H2,1-2H3
InChIKeyOSLNKGUIWRGTHY-UHFFFAOYSA-N
XLogP3.36
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.28
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-cyano-3-ethyl-6-(trifluoromethylsulfanyl)benzoate
CID 134645261
ethyl 3-cyano-4-methoxy-2-(trifluoromethylsulfanyl)benzoate
CID 134643298
ethyl 2-cyano-6-ethyl-3-methoxybenzoate
CID 134614907
ethyl 2-cyano-6-(hydroxymethyl)-3-methoxybenzoate
CID 134641477
ethyl 2-cyano-3-ethyl-4-(trifluoromethylsulfanyl)benzoate
CID 134642270
ethyl 6-(chloromethyl)-2-cyano-3-methoxybenzoate
CID 134651306
ethyl 6-cyano-2-iodo-3-(trifluoromethylsulfanyl)benzoate
CID 134642183
ethyl 3-cyano-2-sulfanyl-4-(trifluoromethylsulfanyl)benzoate
CID 134642169
ethyl 3-cyano-2-(hydroxymethyl)-4-(trifluoromethylsulfanyl)benzoate
CID 134643410
ethyl 2-cyano-6-ethyl-3-(trifluoromethoxy)benzoate
CID 134614915
ethyl 2-cyano-3-methoxybenzoate
CID 91882388
ethyl 3-cyano-6-(difluoromethoxy)-2-(trifluoromethylsulfanyl)benzoate
CID 134644176

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-methoxy-6-(trifluoromethylsulfanyl)benzoate?
The IUPAC name of ethyl 2-cyano-3-methoxy-6-(trifluoromethylsulfanyl)benzoate (CID 134641455) is ethyl 2-cyano-3-methoxy-6-(trifluoromethylsulfanyl)benzoate.
What is the SMILES notation for ethyl 2-cyano-3-methoxy-6-(trifluoromethylsulfanyl)benzoate?
The canonical SMILES for ethyl 2-cyano-3-methoxy-6-(trifluoromethylsulfanyl)benzoate is CCOC(=O)c1c(SC(F)(F)F)ccc(OC)c1C#N.
What is the InChIKey of ethyl 2-cyano-3-methoxy-6-(trifluoromethylsulfanyl)benzoate?
The InChIKey is OSLNKGUIWRGTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO3S/c1-3-19-11(17)10-7(6-16)8(18-2)4-5-9(10)20-12(13,14)15/h4-5H,3H2,1-2H3.
What are the key properties of ethyl 2-cyano-3-methoxy-6-(trifluoromethylsulfanyl)benzoate?
ethyl 2-cyano-3-methoxy-6-(trifluoromethylsulfanyl)benzoate has a molecular weight of 305.28 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-methoxy-6-(trifluoromethylsulfanyl)benzoate is sourced from PubChem (CID 134641455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).