1,1,1-trifluoro-4-propylsulfanylbut-2-ene

C7H11F3S — CID 91527042

IUPAC1,1,1-trifluoro-4-propylsulfanylbut-2-ene
SMILESCCCSCC=CC(F)(F)F
InChIInChI=1S/C7H11F3S/c1-2-5-11-6-3-4-7(8,9)10/h3-4H,2,5-6H2,1H3
InChIKeyOOLFZKBMXAUTGN-UHFFFAOYSA-N
MW184.23 g/mol
LogP3.25
Rot. Bonds4

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

1,1,1-trifluoro-4-propylsulfanylbut-2-ene (PubChem CID 91527042) has the molecular formula C7H11F3S and a molecular weight of 184.23 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-propylsulfanylbut-2-ene.

Molecular Properties

Compound Name1,1,1-trifluoro-4-propylsulfanylbut-2-ene
PubChem CID91527042
Molecular FormulaC7H11F3S
Molecular Weight184.23 g/mol
Exact Mass184.05
IUPAC Name1,1,1-trifluoro-4-propylsulfanylbut-2-ene
SMILESCCCSCC=CC(F)(F)F
InChIInChI=1S/C7H11F3S/c1-2-5-11-6-3-4-7(8,9)10/h3-4H,2,5-6H2,1H3
InChIKeyOOLFZKBMXAUTGN-UHFFFAOYSA-N
XLogP3.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-1,1,1-trifluoro-4-propylsulfanylbut-2-ene
CID 173027117
4-ethylsulfanyl-1,1,1-trifluorobut-2-ene
CID 91312736
(E)-1-propylsulfanylbut-2-ene
CID 87100488
(Z)-1-propylsulfanylbut-2-ene
CID 88854090
1,1,1-trifluorohept-2-ene
CID 2782636
(E)-1,1,1,4,4,4-hexafluorobut-2-ene;propane
CID 90329560
5-bromo-4-chloro-1-ethylsulfanyl-4,5,5-trifluoropent-2-ene
CID 91115113
ethyl (E)-4-propylsulfanylbut-2-enoate
CID 80545640
(E)-5,5,5-trifluoropent-3-en-1-ol
CID 20543344
(Z)-1,1,1-trifluoro-5-methylhex-2-ene
CID 176664146
4,4,5,5,6,6,6-heptafluoro-1-methylsulfanylhex-2-ene
CID 91562919
(E,5R,6R)-1,1,1-trifluoro-5,6-dimethyloct-2-ene
CID 174009478

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-propylsulfanylbut-2-ene?
The IUPAC name of 1,1,1-trifluoro-4-propylsulfanylbut-2-ene (CID 91527042) is 1,1,1-trifluoro-4-propylsulfanylbut-2-ene.
What is the SMILES notation for 1,1,1-trifluoro-4-propylsulfanylbut-2-ene?
The canonical SMILES for 1,1,1-trifluoro-4-propylsulfanylbut-2-ene is CCCSCC=CC(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-propylsulfanylbut-2-ene?
The InChIKey is OOLFZKBMXAUTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3S/c1-2-5-11-6-3-4-7(8,9)10/h3-4H,2,5-6H2,1H3.
What are the key properties of 1,1,1-trifluoro-4-propylsulfanylbut-2-ene?
1,1,1-trifluoro-4-propylsulfanylbut-2-ene has a molecular weight of 184.23 g/mol, XLogP of 3.25, 4 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-propylsulfanylbut-2-ene is sourced from PubChem (CID 91527042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).