methyl 2-[[3-cyano-6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate

C13H11F3N2O2S — CID 655405

IUPACmethyl 2-[[3-cyano-6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate
SMILESCOC(=O)CSc1nc(C2CC2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C13H11F3N2O2S/c1-20-11(19)6-21-12-8(5-17)9(13(14,15)16)4-10(18-12)7-2-3-7/h4,7H,2-3,6H2,1H3
InChIKeyOEVFMFILPWISDE-UHFFFAOYSA-N
MW316.30 g/mol
LogP3.11
Rot. Bonds4

About methyl 2-[[3-cyano-6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate

methyl 2-[[3-cyano-6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate (PubChem CID 655405) has the molecular formula C13H11F3N2O2S and a molecular weight of 316.30 g/mol. Its IUPAC name is methyl 2-[[3-cyano-6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-cyano-6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate
PubChem CID655405
Molecular FormulaC13H11F3N2O2S
Molecular Weight316.30 g/mol
Exact Mass316.05
IUPAC Namemethyl 2-[[3-cyano-6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate
SMILESCOC(=O)CSc1nc(C2CC2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C13H11F3N2O2S/c1-20-11(19)6-21-12-8(5-17)9(13(14,15)16)4-10(18-12)7-2-3-7/h4,7H,2-3,6H2,1H3
InChIKeyOEVFMFILPWISDE-UHFFFAOYSA-N
XLogP3.11
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.30
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-cyano-6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[3-cyano-6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate (CID 655405) is methyl 2-[[3-cyano-6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[3-cyano-6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[3-cyano-6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate is COC(=O)CSc1nc(C2CC2)cc(C(F)(F)F)c1C#N.
What is the InChIKey of methyl 2-[[3-cyano-6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate?
The InChIKey is OEVFMFILPWISDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O2S/c1-20-11(19)6-21-12-8(5-17)9(13(14,15)16)4-10(18-12)7-2-3-7/h4,7H,2-3,6H2,1H3.
What are the key properties of methyl 2-[[3-cyano-6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate?
methyl 2-[[3-cyano-6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate has a molecular weight of 316.30 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-cyano-6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate is sourced from PubChem (CID 655405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).