2-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]acetaldehyde

C9H8F3NOS2 — CID 155226721

IUPAC2-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]acetaldehyde
SMILESO=CCc1cnc(SCCC(F)=C(F)F)s1
InChIInChI=1S/C9H8F3NOS2/c10-7(8(11)12)2-4-15-9-13-5-6(16-9)1-3-14/h3,5H,1-2,4H2
InChIKeyVQESPZLFZPOYDG-UHFFFAOYSA-N
MW267.30 g/mol
LogP3.44
Rot. Bonds6

About 2-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]acetaldehyde

2-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]acetaldehyde (PubChem CID 155226721) has the molecular formula C9H8F3NOS2 and a molecular weight of 267.30 g/mol. Its IUPAC name is 2-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]acetaldehyde.

Molecular Properties

Compound Name2-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]acetaldehyde
PubChem CID155226721
Molecular FormulaC9H8F3NOS2
Molecular Weight267.30 g/mol
Exact Mass267.00
IUPAC Name2-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]acetaldehyde
SMILESO=CCc1cnc(SCCC(F)=C(F)F)s1
InChIInChI=1S/C9H8F3NOS2/c10-7(8(11)12)2-4-15-9-13-5-6(16-9)1-3-14/h3,5H,1-2,4H2
InChIKeyVQESPZLFZPOYDG-UHFFFAOYSA-N
XLogP3.44
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]acetaldehyde?
The IUPAC name of 2-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]acetaldehyde (CID 155226721) is 2-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]acetaldehyde.
What is the SMILES notation for 2-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]acetaldehyde?
The canonical SMILES for 2-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]acetaldehyde is O=CCc1cnc(SCCC(F)=C(F)F)s1.
What is the InChIKey of 2-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]acetaldehyde?
The InChIKey is VQESPZLFZPOYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NOS2/c10-7(8(11)12)2-4-15-9-13-5-6(16-9)1-3-14/h3,5H,1-2,4H2.
What are the key properties of 2-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]acetaldehyde?
2-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]acetaldehyde has a molecular weight of 267.30 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]acetaldehyde is sourced from PubChem (CID 155226721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).