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

C9H10F3NO2S — CID 22714643

IUPAC5-(methoxymethyl)-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazole
SMILESCOCc1cnc(SCCC(F)=C(F)F)o1
InChIInChI=1S/C9H10F3NO2S/c1-14-5-6-4-13-9(15-6)16-3-2-7(10)8(11)12/h4H,2-3,5H2,1H3
InChIKeySWUKTXXBDZGSJR-UHFFFAOYSA-N
MW253.24 g/mol
LogP3.38
Rot. Bonds6

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

5-(methoxymethyl)-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazole (PubChem CID 22714643) has the molecular formula C9H10F3NO2S and a molecular weight of 253.24 g/mol. Its IUPAC name is 5-(methoxymethyl)-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazole.

Molecular Properties

Compound Name5-(methoxymethyl)-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazole
PubChem CID22714643
Molecular FormulaC9H10F3NO2S
Molecular Weight253.24 g/mol
Exact Mass253.04
IUPAC Name5-(methoxymethyl)-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazole
SMILESCOCc1cnc(SCCC(F)=C(F)F)o1
InChIInChI=1S/C9H10F3NO2S/c1-14-5-6-4-13-9(15-6)16-3-2-7(10)8(11)12/h4H,2-3,5H2,1H3
InChIKeySWUKTXXBDZGSJR-UHFFFAOYSA-N
XLogP3.38
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.24
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(Methoxymethyl)-2-(3,4,4-trifluorobutylsulfanyl)-1,3-oxazole
CID 12993969
(Z)-N-ethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine
CID 149610226
(E)-N-ethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine
CID 149610227
(E)-1-[2-(4,4-difluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]-N-ethoxymethanimine
CID 150247571
(Z)-1-[2-(4,4-difluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]-N-ethoxymethanimine
CID 150247572
(Z)-N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine
CID 151713882
(Z)-N-propan-2-yloxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine
CID 151920217
(E)-N-propan-2-yloxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine
CID 151920218
N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine
CID 155226735
(E)-N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine
CID 155231017
N-propan-2-yloxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine
CID 155231034
1-[2-(4,4-difluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]-N-ethoxymethanimine
CID 155231082

Frequently Asked Questions

What is the IUPAC name of 5-(methoxymethyl)-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazole?
The IUPAC name of 5-(methoxymethyl)-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazole (CID 22714643) is 5-(methoxymethyl)-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazole.
What is the SMILES notation for 5-(methoxymethyl)-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazole?
The canonical SMILES for 5-(methoxymethyl)-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazole is COCc1cnc(SCCC(F)=C(F)F)o1.
What is the InChIKey of 5-(methoxymethyl)-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazole?
The InChIKey is SWUKTXXBDZGSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO2S/c1-14-5-6-4-13-9(15-6)16-3-2-7(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-oxazole?
5-(methoxymethyl)-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazole has a molecular weight of 253.24 g/mol, XLogP of 3.38, 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-oxazole is sourced from PubChem (CID 22714643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).