methyl 2-(2-cyano-3-fluorophenyl)sulfanylacetate

C10H8FNO2S — CID 3309109

IUPACmethyl 2-(2-cyano-3-fluorophenyl)sulfanylacetate
SMILESCOC(=O)CSc1cccc(F)c1C#N
InChIInChI=1S/C10H8FNO2S/c1-14-10(13)6-15-9-4-2-3-8(11)7(9)5-12/h2-4H,6H2,1H3
InChIKeyIAOOECWHCYANCK-UHFFFAOYSA-N
MW225.24 g/mol
LogP1.96
Rot. Bonds3

About methyl 2-(2-cyano-3-fluorophenyl)sulfanylacetate

methyl 2-(2-cyano-3-fluorophenyl)sulfanylacetate (PubChem CID 3309109) has the molecular formula C10H8FNO2S and a molecular weight of 225.24 g/mol. Its IUPAC name is methyl 2-(2-cyano-3-fluorophenyl)sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-(2-cyano-3-fluorophenyl)sulfanylacetate
PubChem CID3309109
Molecular FormulaC10H8FNO2S
Molecular Weight225.24 g/mol
Exact Mass225.03
IUPAC Namemethyl 2-(2-cyano-3-fluorophenyl)sulfanylacetate
SMILESCOC(=O)CSc1cccc(F)c1C#N
InChIInChI=1S/C10H8FNO2S/c1-14-10(13)6-15-9-4-2-3-8(11)7(9)5-12/h2-4H,6H2,1H3
InChIKeyIAOOECWHCYANCK-UHFFFAOYSA-N
XLogP1.96
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-cyano-3-fluorophenyl)sulfanylacetate?
The IUPAC name of methyl 2-(2-cyano-3-fluorophenyl)sulfanylacetate (CID 3309109) is methyl 2-(2-cyano-3-fluorophenyl)sulfanylacetate.
What is the SMILES notation for methyl 2-(2-cyano-3-fluorophenyl)sulfanylacetate?
The canonical SMILES for methyl 2-(2-cyano-3-fluorophenyl)sulfanylacetate is COC(=O)CSc1cccc(F)c1C#N.
What is the InChIKey of methyl 2-(2-cyano-3-fluorophenyl)sulfanylacetate?
The InChIKey is IAOOECWHCYANCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FNO2S/c1-14-10(13)6-15-9-4-2-3-8(11)7(9)5-12/h2-4H,6H2,1H3.
What are the key properties of methyl 2-(2-cyano-3-fluorophenyl)sulfanylacetate?
methyl 2-(2-cyano-3-fluorophenyl)sulfanylacetate has a molecular weight of 225.24 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-cyano-3-fluorophenyl)sulfanylacetate is sourced from PubChem (CID 3309109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).