4,5,5-trifluoropent-4-enoyl isothiocyanate

C6H4F3NOS — CID 162353265

IUPAC4,5,5-trifluoropent-4-enoyl isothiocyanate
SMILESO=C(CCC(F)=C(F)F)N=C=S
InChIInChI=1S/C6H4F3NOS/c7-4(6(8)9)1-2-5(11)10-3-12/h1-2H2
InChIKeyWYEYJISHKBJGSM-UHFFFAOYSA-N
MW195.16 g/mol
LogP2.47
Rot. Bonds3

About 4,5,5-trifluoropent-4-enoyl isothiocyanate

4,5,5-trifluoropent-4-enoyl isothiocyanate (PubChem CID 162353265) has the molecular formula C6H4F3NOS and a molecular weight of 195.16 g/mol. Its IUPAC name is 4,5,5-trifluoropent-4-enoyl isothiocyanate.

Molecular Properties

Compound Name4,5,5-trifluoropent-4-enoyl isothiocyanate
PubChem CID162353265
Molecular FormulaC6H4F3NOS
Molecular Weight195.16 g/mol
Exact Mass195.00
IUPAC Name4,5,5-trifluoropent-4-enoyl isothiocyanate
SMILESO=C(CCC(F)=C(F)F)N=C=S
InChIInChI=1S/C6H4F3NOS/c7-4(6(8)9)1-2-5(11)10-3-12/h1-2H2
InChIKeyWYEYJISHKBJGSM-UHFFFAOYSA-N
XLogP2.47
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.16
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

nonanoyl isothiocyanate
CID 19774855
2-[4-(2-isothiocyanato-2-oxoethoxy)phenoxy]acetyl isothiocyanate
CID 10870556
N-(sulfanylidenemethylidene)carbamoyl bromide
CID 12681106
methyl 2-isothiocyanato-2-oxoacetate
CID 11019000
bis(3,4,4-trifluorobut-3-enylsulfonyl)methanone
CID 175058822
2,2-dichloroacetyl isothiocyanate
CID 21442091
2-(2,3,4,5-tetramethylphenyl)acetyl isothiocyanate
CID 89062099
4-bromo-1,1,2-trifluorobut-1-ene;hydrobromide
CID 172745948
1-methylcyclopropane-1-carbonyl isothiocyanate
CID 126981155
(2S)-2-(fluoroamino)-3-hydroxypropanoyl isothiocyanate
CID 139824422
3,4,4-trifluorobut-3-ene-1-sulfonic acid
CID 87155665
bis(3,4,4-trifluorobut-3-enylsulfanyl)methanethione
CID 175727421

Frequently Asked Questions

What is the IUPAC name of 4,5,5-trifluoropent-4-enoyl isothiocyanate?
The IUPAC name of 4,5,5-trifluoropent-4-enoyl isothiocyanate (CID 162353265) is 4,5,5-trifluoropent-4-enoyl isothiocyanate.
What is the SMILES notation for 4,5,5-trifluoropent-4-enoyl isothiocyanate?
The canonical SMILES for 4,5,5-trifluoropent-4-enoyl isothiocyanate is O=C(CCC(F)=C(F)F)N=C=S.
What is the InChIKey of 4,5,5-trifluoropent-4-enoyl isothiocyanate?
The InChIKey is WYEYJISHKBJGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F3NOS/c7-4(6(8)9)1-2-5(11)10-3-12/h1-2H2.
What are the key properties of 4,5,5-trifluoropent-4-enoyl isothiocyanate?
4,5,5-trifluoropent-4-enoyl isothiocyanate has a molecular weight of 195.16 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,5-trifluoropent-4-enoyl isothiocyanate is sourced from PubChem (CID 162353265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).