5-(methoxymethyl)-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazole

C9H10F3NOS2 — CID 86219011

IUPAC5-(methoxymethyl)-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazole
SMILESCOCc1cnc(SCCC(F)=C(F)F)s1
InChIInChI=1S/C9H10F3NOS2/c1-14-5-6-4-13-9(16-6)15-3-2-7(10)8(11)12/h4H,2-3,5H2,1H3
InChIKeyAFHOSJHAADOTMF-UHFFFAOYSA-N
MW269.31 g/mol
LogP3.85
Rot. Bonds6

About 5-(methoxymethyl)-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazole

5-(methoxymethyl)-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazole (PubChem CID 86219011) has the molecular formula C9H10F3NOS2 and a molecular weight of 269.31 g/mol. Its IUPAC name is 5-(methoxymethyl)-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazole.

Molecular Properties

Compound Name5-(methoxymethyl)-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazole
PubChem CID86219011
Molecular FormulaC9H10F3NOS2
Molecular Weight269.31 g/mol
Exact Mass269.02
IUPAC Name5-(methoxymethyl)-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazole
SMILESCOCc1cnc(SCCC(F)=C(F)F)s1
InChIInChI=1S/C9H10F3NOS2/c1-14-5-6-4-13-9(16-6)15-3-2-7(10)8(11)12/h4H,2-3,5H2,1H3
InChIKeyAFHOSJHAADOTMF-UHFFFAOYSA-N
XLogP3.85
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(methoxymethyl)-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazole?
The IUPAC name of 5-(methoxymethyl)-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazole (CID 86219011) is 5-(methoxymethyl)-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazole.
What is the SMILES notation for 5-(methoxymethyl)-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazole?
The canonical SMILES for 5-(methoxymethyl)-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazole is COCc1cnc(SCCC(F)=C(F)F)s1.
What is the InChIKey of 5-(methoxymethyl)-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazole?
The InChIKey is AFHOSJHAADOTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NOS2/c1-14-5-6-4-13-9(16-6)15-3-2-7(10)8(11)12/h4H,2-3,5H2,1H3.
What are the key properties of 5-(methoxymethyl)-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazole?
5-(methoxymethyl)-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazole has a molecular weight of 269.31 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methoxymethyl)-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazole is sourced from PubChem (CID 86219011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).