methyl 2-cyanato-4-(trifluoromethyl)benzoate;sulfane

C10H8F3NO3S — CID 162161621

IUPACmethyl 2-cyanato-4-(trifluoromethyl)benzoate;sulfane
SMILESCOC(=O)c1ccc(C(F)(F)F)cc1OC#N.S
InChIInChI=1S/C10H6F3NO3.H2S/c1-16-9(15)7-3-2-6(10(11,12)13)4-8(7)17-5-14;/h2-4H,1H3;1H2
InChIKeyJQYDCLSOEXXCAG-UHFFFAOYSA-N
MW279.24 g/mol
LogP2.46
Rot. Bonds2

About methyl 2-cyanato-4-(trifluoromethyl)benzoate;sulfane

methyl 2-cyanato-4-(trifluoromethyl)benzoate;sulfane (PubChem CID 162161621) has the molecular formula C10H8F3NO3S and a molecular weight of 279.24 g/mol. Its IUPAC name is methyl 2-cyanato-4-(trifluoromethyl)benzoate;sulfane.

Molecular Properties

Compound Namemethyl 2-cyanato-4-(trifluoromethyl)benzoate;sulfane
PubChem CID162161621
Molecular FormulaC10H8F3NO3S
Molecular Weight279.24 g/mol
Exact Mass279.02
IUPAC Namemethyl 2-cyanato-4-(trifluoromethyl)benzoate;sulfane
SMILESCOC(=O)c1ccc(C(F)(F)F)cc1OC#N.S
InChIInChI=1S/C10H6F3NO3.H2S/c1-16-9(15)7-3-2-6(10(11,12)13)4-8(7)17-5-14;/h2-4H,1H3;1H2
InChIKeyJQYDCLSOEXXCAG-UHFFFAOYSA-N
XLogP2.46
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.24
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

methyl 2-methoxy-4-(trifluoromethyl)benzoate
CID 24728010
methyl 2-cyano-5-(trifluoromethyl)benzoate
CID 134648235
[2-hydroxy-5-(trifluoromethyl)phenyl] cyanate
CID 143368578
methyl 2-(4-methoxy-4-oxobutoxy)-4-(trifluoromethyl)benzoate
CID 59845787
methyl 2-[2-(dicyanomethylidene)hydrazinyl]-4-(trifluoromethyl)benzoate
CID 169337670
methyl 2-(1-cyano-2-methylcyclopropyl)-4-(trifluoromethyl)benzoate
CID 163371746
2-methoxy-4-(trifluoromethyl)benzoic acid
CID 3690873
methyl 4-(trifluoromethyl)-2-(trifluoromethylsulfanylamino)benzoate
CID 142297622
methyl 2-[(4-cyanophenyl)sulfonylamino]-4-(trifluoromethyl)benzoate
CID 151445715
2-methoxy-4-(trifluoromethyl)benzamide
CID 3788214
methyl 4-sulfanyl-2-(trifluoromethoxy)benzoate
CID 170999377
methyl 2-hydroxy-4-[4-(trifluoromethyl)phenoxy]benzoate
CID 14554238

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyanato-4-(trifluoromethyl)benzoate;sulfane?
The IUPAC name of methyl 2-cyanato-4-(trifluoromethyl)benzoate;sulfane (CID 162161621) is methyl 2-cyanato-4-(trifluoromethyl)benzoate;sulfane.
What is the SMILES notation for methyl 2-cyanato-4-(trifluoromethyl)benzoate;sulfane?
The canonical SMILES for methyl 2-cyanato-4-(trifluoromethyl)benzoate;sulfane is COC(=O)c1ccc(C(F)(F)F)cc1OC#N.S.
What is the InChIKey of methyl 2-cyanato-4-(trifluoromethyl)benzoate;sulfane?
The InChIKey is JQYDCLSOEXXCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3NO3.H2S/c1-16-9(15)7-3-2-6(10(11,12)13)4-8(7)17-5-14;/h2-4H,1H3;1H2.
What are the key properties of methyl 2-cyanato-4-(trifluoromethyl)benzoate;sulfane?
methyl 2-cyanato-4-(trifluoromethyl)benzoate;sulfane has a molecular weight of 279.24 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyanato-4-(trifluoromethyl)benzoate;sulfane is sourced from PubChem (CID 162161621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).