methyl 3-cyano-5-sulfanyl-2-(trifluoromethyl)benzoate

C10H6F3NO2S — CID 134647858

IUPACmethyl 3-cyano-5-sulfanyl-2-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(S)cc(C#N)c1C(F)(F)F
InChIInChI=1S/C10H6F3NO2S/c1-16-9(15)7-3-6(17)2-5(4-14)8(7)10(11,12)13/h2-3,17H,1H3
InChIKeyRALINSCHLFHRDH-UHFFFAOYSA-N
MW261.22 g/mol
LogP2.65
Rot. Bonds1

About methyl 3-cyano-5-sulfanyl-2-(trifluoromethyl)benzoate

methyl 3-cyano-5-sulfanyl-2-(trifluoromethyl)benzoate (PubChem CID 134647858) has the molecular formula C10H6F3NO2S and a molecular weight of 261.22 g/mol. Its IUPAC name is methyl 3-cyano-5-sulfanyl-2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-cyano-5-sulfanyl-2-(trifluoromethyl)benzoate
PubChem CID134647858
Molecular FormulaC10H6F3NO2S
Molecular Weight261.22 g/mol
Exact Mass261.01
IUPAC Namemethyl 3-cyano-5-sulfanyl-2-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(S)cc(C#N)c1C(F)(F)F
InChIInChI=1S/C10H6F3NO2S/c1-16-9(15)7-3-6(17)2-5(4-14)8(7)10(11,12)13/h2-3,17H,1H3
InChIKeyRALINSCHLFHRDH-UHFFFAOYSA-N
XLogP2.65
TPSA50.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.22
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-cyano-5-sulfanyl-2-(trifluoromethyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-cyano-5-nitro-2-(trifluoromethyl)benzoate
CID 134648248
methyl 2-cyano-4-sulfanyl-6-(trifluoromethyl)benzoate
CID 134647850
methyl 5-cyano-4-(trifluoromethyl)pyridine-3-carboxylate
CID 133097319
methyl 3-cyano-4,5-bis(trifluoromethyl)benzoate
CID 134645665
methyl 5-cyano-3-methyl-2-(trifluoromethyl)benzoate
CID 134648189
methyl 2-cyano-4-sulfanyl-5-(trifluoromethylsulfanyl)benzoate
CID 134647965
methyl 2-cyano-5-(trifluoromethyl)benzoate
CID 134648235
ethyl 3-cyano-5-methoxy-2-(trifluoromethyl)benzoate
CID 134642165
methyl 4-cyano-6-(difluoromethyl)-3-(trifluoromethyl)pyridine-2-carboxylate
CID 133106944
methyl 5-cyano-2-hydroxy-4-sulfanylbenzoate
CID 130822693
methyl 2-cyano-4-methyl-5-(trifluoromethyl)benzoate
CID 134648142
ethyl 3-cyano-5-ethyl-2-(trifluoromethyl)benzoate
CID 134642269

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-5-sulfanyl-2-(trifluoromethyl)benzoate?
The IUPAC name of methyl 3-cyano-5-sulfanyl-2-(trifluoromethyl)benzoate (CID 134647858) is methyl 3-cyano-5-sulfanyl-2-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 3-cyano-5-sulfanyl-2-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 3-cyano-5-sulfanyl-2-(trifluoromethyl)benzoate is COC(=O)c1cc(S)cc(C#N)c1C(F)(F)F.
What is the InChIKey of methyl 3-cyano-5-sulfanyl-2-(trifluoromethyl)benzoate?
The InChIKey is RALINSCHLFHRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3NO2S/c1-16-9(15)7-3-6(17)2-5(4-14)8(7)10(11,12)13/h2-3,17H,1H3.
What are the key properties of methyl 3-cyano-5-sulfanyl-2-(trifluoromethyl)benzoate?
methyl 3-cyano-5-sulfanyl-2-(trifluoromethyl)benzoate has a molecular weight of 261.22 g/mol, XLogP of 2.65, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyano-5-sulfanyl-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 134647858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).