methyl 4-cyano-2-sulfanyl-3-(trifluoromethoxy)benzoate

C10H6F3NO3S — CID 134647943

IUPACmethyl 4-cyano-2-sulfanyl-3-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1ccc(C#N)c(OC(F)(F)F)c1S
InChIInChI=1S/C10H6F3NO3S/c1-16-9(15)6-3-2-5(4-14)7(8(6)18)17-10(11,12)13/h2-3,18H,1H3
InChIKeyNYHQXOCFFLGWKI-UHFFFAOYSA-N
MW277.22 g/mol
LogP2.53
Rot. Bonds2

About methyl 4-cyano-2-sulfanyl-3-(trifluoromethoxy)benzoate

methyl 4-cyano-2-sulfanyl-3-(trifluoromethoxy)benzoate (PubChem CID 134647943) has the molecular formula C10H6F3NO3S and a molecular weight of 277.22 g/mol. Its IUPAC name is methyl 4-cyano-2-sulfanyl-3-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Namemethyl 4-cyano-2-sulfanyl-3-(trifluoromethoxy)benzoate
PubChem CID134647943
Molecular FormulaC10H6F3NO3S
Molecular Weight277.22 g/mol
Exact Mass277.00
IUPAC Namemethyl 4-cyano-2-sulfanyl-3-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1ccc(C#N)c(OC(F)(F)F)c1S
InChIInChI=1S/C10H6F3NO3S/c1-16-9(15)6-3-2-5(4-14)7(8(6)18)17-10(11,12)13/h2-3,18H,1H3
InChIKeyNYHQXOCFFLGWKI-UHFFFAOYSA-N
XLogP2.53
TPSA59.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.22
LogP ≤ 52.53
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 4-cyano-3-(difluoromethyl)-2-(trifluoromethoxy)benzoate
CID 134647038
methyl 4-cyano-3-nitro-2-(trifluoromethoxy)benzoate
CID 134648232
methyl 3-(aminomethyl)-4-cyano-2-(trifluoromethoxy)benzoate
CID 134645635
methyl 6-bromo-3-cyano-2-(trifluoromethoxy)benzoate
CID 134649517
methyl 3-cyano-6-formyl-2-(trifluoromethoxy)benzoate
CID 134647371
methyl 3-cyano-5-sulfanyl-4-(trifluoromethoxy)benzoate
CID 134647942
methyl 3-cyano-6-(hydroxymethyl)-2-(trifluoromethoxy)benzoate
CID 134647530
methyl 4-cyano-3-ethyl-2-sulfanylbenzoate
CID 134613515
methyl 5-cyano-3-sulfanyl-2-(trifluoromethoxy)benzoate
CID 134647673
ethyl 4-cyano-3-methoxy-2-(trifluoromethoxy)benzoate
CID 134642160
methyl 3-(chloromethyl)-4-cyano-2-sulfanylbenzoate
CID 134646409
methyl 2-cyano-3-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)benzoate
CID 134648163

Frequently Asked Questions

What is the IUPAC name of methyl 4-cyano-2-sulfanyl-3-(trifluoromethoxy)benzoate?
The IUPAC name of methyl 4-cyano-2-sulfanyl-3-(trifluoromethoxy)benzoate (CID 134647943) is methyl 4-cyano-2-sulfanyl-3-(trifluoromethoxy)benzoate.
What is the SMILES notation for methyl 4-cyano-2-sulfanyl-3-(trifluoromethoxy)benzoate?
The canonical SMILES for methyl 4-cyano-2-sulfanyl-3-(trifluoromethoxy)benzoate is COC(=O)c1ccc(C#N)c(OC(F)(F)F)c1S.
What is the InChIKey of methyl 4-cyano-2-sulfanyl-3-(trifluoromethoxy)benzoate?
The InChIKey is NYHQXOCFFLGWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3NO3S/c1-16-9(15)6-3-2-5(4-14)7(8(6)18)17-10(11,12)13/h2-3,18H,1H3.
What are the key properties of methyl 4-cyano-2-sulfanyl-3-(trifluoromethoxy)benzoate?
methyl 4-cyano-2-sulfanyl-3-(trifluoromethoxy)benzoate has a molecular weight of 277.22 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyano-2-sulfanyl-3-(trifluoromethoxy)benzoate is sourced from PubChem (CID 134647943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).