methyl 2-cyano-4-sulfanyl-5-(trifluoromethylsulfanyl)benzoate

C10H6F3NO2S2 — CID 134647965

IUPACmethyl 2-cyano-4-sulfanyl-5-(trifluoromethylsulfanyl)benzoate
SMILESCOC(=O)c1cc(SC(F)(F)F)c(S)cc1C#N
InChIInChI=1S/C10H6F3NO2S2/c1-16-9(15)6-3-8(18-10(11,12)13)7(17)2-5(6)4-14/h2-3,17H,1H3
InChIKeyKKWOSCTWTVFYSB-UHFFFAOYSA-N
MW293.29 g/mol
LogP3.25
Rot. Bonds2

About methyl 2-cyano-4-sulfanyl-5-(trifluoromethylsulfanyl)benzoate

methyl 2-cyano-4-sulfanyl-5-(trifluoromethylsulfanyl)benzoate (PubChem CID 134647965) has the molecular formula C10H6F3NO2S2 and a molecular weight of 293.29 g/mol. Its IUPAC name is methyl 2-cyano-4-sulfanyl-5-(trifluoromethylsulfanyl)benzoate.

Molecular Properties

Compound Namemethyl 2-cyano-4-sulfanyl-5-(trifluoromethylsulfanyl)benzoate
PubChem CID134647965
Molecular FormulaC10H6F3NO2S2
Molecular Weight293.29 g/mol
Exact Mass292.98
IUPAC Namemethyl 2-cyano-4-sulfanyl-5-(trifluoromethylsulfanyl)benzoate
SMILESCOC(=O)c1cc(SC(F)(F)F)c(S)cc1C#N
InChIInChI=1S/C10H6F3NO2S2/c1-16-9(15)6-3-8(18-10(11,12)13)7(17)2-5(6)4-14/h2-3,17H,1H3
InChIKeyKKWOSCTWTVFYSB-UHFFFAOYSA-N
XLogP3.25
TPSA50.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-cyano-4-hydroxy-5-(trifluoromethylsulfanyl)benzoate
CID 134647729
methyl 4-(bromomethyl)-2-cyano-5-(trifluoromethylsulfanyl)benzoate
CID 134646046
methyl 5-cyano-2-hydroxy-4-(trifluoromethylsulfanyl)benzoate
CID 134647653
methyl 2-chloro-5-cyano-4-(trifluoromethylsulfanyl)benzoate
CID 134646170
methyl 5-cyano-2-formyl-4-(trifluoromethylsulfanyl)benzoate
CID 134647424
methyl 4-cyano-5-formyl-2-(trifluoromethylsulfanyl)benzoate
CID 134647423
methyl 2-bromo-3-cyano-5-(trifluoromethylsulfanyl)benzoate
CID 134645875
methyl 2-cyano-4-methyl-5-(trifluoromethyl)benzoate
CID 134648142
methyl 5-cyano-2-hydroxy-3-(trifluoromethylsulfanyl)benzoate
CID 134647739
ethyl 2-cyano-4-ethyl-5-(trifluoromethylsulfanyl)benzoate
CID 134644635
methyl 2-cyano-4-iodo-5-(trifluoromethyl)benzoate
CID 134647756
methyl 3-cyano-5-sulfanyl-2-(trifluoromethyl)benzoate
CID 134647858

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-4-sulfanyl-5-(trifluoromethylsulfanyl)benzoate?
The IUPAC name of methyl 2-cyano-4-sulfanyl-5-(trifluoromethylsulfanyl)benzoate (CID 134647965) is methyl 2-cyano-4-sulfanyl-5-(trifluoromethylsulfanyl)benzoate.
What is the SMILES notation for methyl 2-cyano-4-sulfanyl-5-(trifluoromethylsulfanyl)benzoate?
The canonical SMILES for methyl 2-cyano-4-sulfanyl-5-(trifluoromethylsulfanyl)benzoate is COC(=O)c1cc(SC(F)(F)F)c(S)cc1C#N.
What is the InChIKey of methyl 2-cyano-4-sulfanyl-5-(trifluoromethylsulfanyl)benzoate?
The InChIKey is KKWOSCTWTVFYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3NO2S2/c1-16-9(15)6-3-8(18-10(11,12)13)7(17)2-5(6)4-14/h2-3,17H,1H3.
What are the key properties of methyl 2-cyano-4-sulfanyl-5-(trifluoromethylsulfanyl)benzoate?
methyl 2-cyano-4-sulfanyl-5-(trifluoromethylsulfanyl)benzoate has a molecular weight of 293.29 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-4-sulfanyl-5-(trifluoromethylsulfanyl)benzoate is sourced from PubChem (CID 134647965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).