S-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]but-3-enyl] ethanethioate

C10H10F3NOS2 — CID 170480154

IUPACS-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1nc(C(F)(F)F)cs1
InChIInChI=1S/C10H10F3NOS2/c1-7(15)16-5-3-2-4-9-14-8(6-17-9)10(11,12)13/h2,4,6H,3,5H2,1H3
InChIKeyXKZCVSQFMIHRRW-UHFFFAOYSA-N
MW281.32 g/mol
LogP3.84
Rot. Bonds4

About S-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]but-3-enyl] ethanethioate

S-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]but-3-enyl] ethanethioate (PubChem CID 170480154) has the molecular formula C10H10F3NOS2 and a molecular weight of 281.32 g/mol. Its IUPAC name is S-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]but-3-enyl] ethanethioate.

Molecular Properties

Compound NameS-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]but-3-enyl] ethanethioate
PubChem CID170480154
Molecular FormulaC10H10F3NOS2
Molecular Weight281.32 g/mol
Exact Mass281.02
IUPAC NameS-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1nc(C(F)(F)F)cs1
InChIInChI=1S/C10H10F3NOS2/c1-7(15)16-5-3-2-4-9-14-8(6-17-9)10(11,12)13/h2,4,6H,3,5H2,1H3
InChIKeyXKZCVSQFMIHRRW-UHFFFAOYSA-N
XLogP3.84
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 169481820
S-[4-(5-methyl-1,3-thiazol-2-yl)but-3-enyl] ethanethioate
CID 170479498
S-[4-[4-(trifluoromethyl)-2-pyridinyl]but-3-enyl] ethanethioate
CID 170480494
S-[3-[4-(hydroxymethyl)-1,3-thiazol-2-yl]prop-2-enyl] ethanethioate
CID 169456684
S-[4-[5-fluoro-2-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate
CID 170480610
S-[4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate
CID 170480609
S-[4-[2-fluoro-4-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate
CID 170480614
S-[4-[2-chloro-4-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate
CID 170481235
methyl 2-(3-acetylsulfanylprop-1-enyl)-1,3-thiazole-4-carboxylate
CID 169457270
S-[4-(2,3-difluorophenyl)but-3-enyl] ethanethioate
CID 170479664
S-[4-(6-chloro-3-hydroxy-2-pyridinyl)but-3-enyl] ethanethioate
CID 170481198
S-[4-(6-amino-2-methyl-3-pyridinyl)but-3-enyl] ethanethioate
CID 170479745

Frequently Asked Questions

What is the IUPAC name of S-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]but-3-enyl] ethanethioate?
The IUPAC name of S-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]but-3-enyl] ethanethioate (CID 170480154) is S-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]but-3-enyl] ethanethioate.
What is the SMILES notation for S-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]but-3-enyl] ethanethioate?
The canonical SMILES for S-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]but-3-enyl] ethanethioate is CC(=O)SCCC=Cc1nc(C(F)(F)F)cs1.
What is the InChIKey of S-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]but-3-enyl] ethanethioate?
The InChIKey is XKZCVSQFMIHRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NOS2/c1-7(15)16-5-3-2-4-9-14-8(6-17-9)10(11,12)13/h2,4,6H,3,5H2,1H3.
What are the key properties of S-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]but-3-enyl] ethanethioate?
S-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]but-3-enyl] ethanethioate has a molecular weight of 281.32 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]but-3-enyl] ethanethioate is sourced from PubChem (CID 170480154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).