4-ethylsulfanyl-1,1,1-trifluoro-2-methylbut-2-ene

C7H11F3S — CID 91266884

IUPAC4-ethylsulfanyl-1,1,1-trifluoro-2-methylbut-2-ene
SMILESCCSCC=C(C)C(F)(F)F
InChIInChI=1S/C7H11F3S/c1-3-11-5-4-6(2)7(8,9)10/h4H,3,5H2,1-2H3
InChIKeyJWPJSJOBTPAWLS-UHFFFAOYSA-N
MW184.23 g/mol
LogP3.25
Rot. Bonds3

About 4-ethylsulfanyl-1,1,1-trifluoro-2-methylbut-2-ene

4-ethylsulfanyl-1,1,1-trifluoro-2-methylbut-2-ene (PubChem CID 91266884) has the molecular formula C7H11F3S and a molecular weight of 184.23 g/mol. Its IUPAC name is 4-ethylsulfanyl-1,1,1-trifluoro-2-methylbut-2-ene.

Molecular Properties

Compound Name4-ethylsulfanyl-1,1,1-trifluoro-2-methylbut-2-ene
PubChem CID91266884
Molecular FormulaC7H11F3S
Molecular Weight184.23 g/mol
Exact Mass184.05
IUPAC Name4-ethylsulfanyl-1,1,1-trifluoro-2-methylbut-2-ene
SMILESCCSCC=C(C)C(F)(F)F
InChIInChI=1S/C7H11F3S/c1-3-11-5-4-6(2)7(8,9)10/h4H,3,5H2,1-2H3
InChIKeyJWPJSJOBTPAWLS-UHFFFAOYSA-N
XLogP3.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
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

1-(Ethylsulfanyl)-3-methylbut-2-ene
CID 13085107
3-Ethylsulfanyl-1,1-difluoroprop-1-ene
CID 59155195
(E)-1,1,1-trifluoro-2-methyl-4-methylsulfanylbut-2-ene
CID 87187631
1,1,1-Trifluoro-2-methyl-4-methylsulfanylbut-2-ene
CID 90710876
1,1,1-Trifluoro-2-methyl-4-propylsulfanylbut-2-ene
CID 91046485
1-Ethylsulfanyl-3-(trifluoromethyl)pent-2-ene
CID 91233573
4-Ethylsulfanyl-1,1,1-trifluorobut-2-ene
CID 91312736
1,1,1-Trifluoro-4-propylsulfanylbut-2-ene
CID 91527042
1,1,4-Trifluoro-2-methyl-4-propylsulfanylbut-2-ene
CID 91609738
1,1,1-Trifluoro-2-propan-2-ylsulfanylbut-2-ene
CID 123265528
2-Ethylsulfanyl-1,1,1-trifluorobut-2-ene
CID 123528466
(3E,5E)-2-ethylsulfanyl-3,7,7,7-tetrafluoro-6-methylhepta-1,3,5-triene
CID 134448224

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfanyl-1,1,1-trifluoro-2-methylbut-2-ene?
The IUPAC name of 4-ethylsulfanyl-1,1,1-trifluoro-2-methylbut-2-ene (CID 91266884) is 4-ethylsulfanyl-1,1,1-trifluoro-2-methylbut-2-ene.
What is the SMILES notation for 4-ethylsulfanyl-1,1,1-trifluoro-2-methylbut-2-ene?
The canonical SMILES for 4-ethylsulfanyl-1,1,1-trifluoro-2-methylbut-2-ene is CCSCC=C(C)C(F)(F)F.
What is the InChIKey of 4-ethylsulfanyl-1,1,1-trifluoro-2-methylbut-2-ene?
The InChIKey is JWPJSJOBTPAWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3S/c1-3-11-5-4-6(2)7(8,9)10/h4H,3,5H2,1-2H3.
What are the key properties of 4-ethylsulfanyl-1,1,1-trifluoro-2-methylbut-2-ene?
4-ethylsulfanyl-1,1,1-trifluoro-2-methylbut-2-ene has a molecular weight of 184.23 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanyl-1,1,1-trifluoro-2-methylbut-2-ene is sourced from PubChem (CID 91266884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).