S-[3,4-dihydroxy-4-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]butyl] ethanethioate

C13H16F3NO4S — CID 171876810

IUPACS-[3,4-dihydroxy-4-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]butyl] ethanethioate
SMILESCOc1ncc(C(O)C(O)CCSC(C)=O)cc1C(F)(F)F
InChIInChI=1S/C13H16F3NO4S/c1-7(18)22-4-3-10(19)11(20)8-5-9(13(14,15)16)12(21-2)17-6-8/h5-6,10-11,19-20H,3-4H2,1-2H3
InChIKeyCECUKVJLJMRUQB-UHFFFAOYSA-N
MW339.34 g/mol
LogP2.17
Rot. Bonds6

About S-[3,4-dihydroxy-4-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]butyl] ethanethioate

S-[3,4-dihydroxy-4-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]butyl] ethanethioate (PubChem CID 171876810) has the molecular formula C13H16F3NO4S and a molecular weight of 339.34 g/mol. Its IUPAC name is S-[3,4-dihydroxy-4-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]butyl] ethanethioate.

Molecular Properties

Compound NameS-[3,4-dihydroxy-4-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]butyl] ethanethioate
PubChem CID171876810
Molecular FormulaC13H16F3NO4S
Molecular Weight339.34 g/mol
Exact Mass339.08
IUPAC NameS-[3,4-dihydroxy-4-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]butyl] ethanethioate
SMILESCOc1ncc(C(O)C(O)CCSC(C)=O)cc1C(F)(F)F
InChIInChI=1S/C13H16F3NO4S/c1-7(18)22-4-3-10(19)11(20)8-5-9(13(14,15)16)12(21-2)17-6-8/h5-6,10-11,19-20H,3-4H2,1-2H3
InChIKeyCECUKVJLJMRUQB-UHFFFAOYSA-N
XLogP2.17
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[3,4-dihydroxy-4-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]butyl] ethanethioate?
The IUPAC name of S-[3,4-dihydroxy-4-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]butyl] ethanethioate (CID 171876810) is S-[3,4-dihydroxy-4-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]butyl] ethanethioate.
What is the SMILES notation for S-[3,4-dihydroxy-4-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]butyl] ethanethioate?
The canonical SMILES for S-[3,4-dihydroxy-4-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]butyl] ethanethioate is COc1ncc(C(O)C(O)CCSC(C)=O)cc1C(F)(F)F.
What is the InChIKey of S-[3,4-dihydroxy-4-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]butyl] ethanethioate?
The InChIKey is CECUKVJLJMRUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO4S/c1-7(18)22-4-3-10(19)11(20)8-5-9(13(14,15)16)12(21-2)17-6-8/h5-6,10-11,19-20H,3-4H2,1-2H3.
What are the key properties of S-[3,4-dihydroxy-4-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]butyl] ethanethioate?
S-[3,4-dihydroxy-4-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]butyl] ethanethioate has a molecular weight of 339.34 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3,4-dihydroxy-4-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]butyl] ethanethioate is sourced from PubChem (CID 171876810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).