1,1,1-trifluoro-4-methylsulfanylbut-2-ene

C5H7F3S — CID 90781143

IUPAC1,1,1-trifluoro-4-methylsulfanylbut-2-ene
SMILESCSCC=CC(F)(F)F
InChIInChI=1S/C5H7F3S/c1-9-4-2-3-5(6,7)8/h2-3H,4H2,1H3
InChIKeyROPZKVALRVZTIJ-UHFFFAOYSA-N
MW156.17 g/mol
LogP2.47
Rot. Bonds2

About 1,1,1-trifluoro-4-methylsulfanylbut-2-ene

1,1,1-trifluoro-4-methylsulfanylbut-2-ene (PubChem CID 90781143) has the molecular formula C5H7F3S and a molecular weight of 156.17 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-methylsulfanylbut-2-ene.

Molecular Properties

Compound Name1,1,1-trifluoro-4-methylsulfanylbut-2-ene
PubChem CID90781143
Molecular FormulaC5H7F3S
Molecular Weight156.17 g/mol
Exact Mass156.02
IUPAC Name1,1,1-trifluoro-4-methylsulfanylbut-2-ene
SMILESCSCC=CC(F)(F)F
InChIInChI=1S/C5H7F3S/c1-9-4-2-3-5(6,7)8/h2-3H,4H2,1H3
InChIKeyROPZKVALRVZTIJ-UHFFFAOYSA-N
XLogP2.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.17
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-Trifluormethylthiopropen
CID 11263542
(E)-1,1,1-trifluoro-2-methyl-4-methylsulfanylbut-2-ene
CID 87187631
(E)-1,1,1-trifluoro-4-methylsulfanylbut-2-ene
CID 87187681
(E)-1-bromo-1,1-difluoro-4-methylsulfanylbut-2-ene
CID 87187684
1,1-Difluoro-3-methylsulfanylprop-1-ene
CID 87187755
(E)-4,4,4-trifluorobut-2-ene-1-thiol
CID 88026155
1,1,1-Trifluoro-2-methyl-4-methylsulfanylbut-2-ene
CID 90710876
1-Bromo-1,1-difluoro-4-methylsulfanylbut-2-ene
CID 90970356
4-Ethylsulfanyl-1,1,1-trifluorobut-2-ene
CID 91312736
1,1,1-Trifluoro-4-propylsulfanylbut-2-ene
CID 91527042
3-(2,2,2-Trifluoroethylsulfanyl)prop-1-ene
CID 102119345
1,1,1-Trifluoro-2-propan-2-ylsulfanylbut-2-ene
CID 123265528

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-methylsulfanylbut-2-ene?
The IUPAC name of 1,1,1-trifluoro-4-methylsulfanylbut-2-ene (CID 90781143) is 1,1,1-trifluoro-4-methylsulfanylbut-2-ene.
What is the SMILES notation for 1,1,1-trifluoro-4-methylsulfanylbut-2-ene?
The canonical SMILES for 1,1,1-trifluoro-4-methylsulfanylbut-2-ene is CSCC=CC(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-methylsulfanylbut-2-ene?
The InChIKey is ROPZKVALRVZTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3S/c1-9-4-2-3-5(6,7)8/h2-3H,4H2,1H3.
What are the key properties of 1,1,1-trifluoro-4-methylsulfanylbut-2-ene?
1,1,1-trifluoro-4-methylsulfanylbut-2-ene has a molecular weight of 156.17 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-methylsulfanylbut-2-ene is sourced from PubChem (CID 90781143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).