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

C8H13F3S — CID 91046485

IUPAC1,1,1-trifluoro-2-methyl-4-propylsulfanylbut-2-ene
SMILESCCCSCC=C(C)C(F)(F)F
InChIInChI=1S/C8H13F3S/c1-3-5-12-6-4-7(2)8(9,10)11/h4H,3,5-6H2,1-2H3
InChIKeyILKBMBOTPVCUKX-UHFFFAOYSA-N
MW198.25 g/mol
LogP3.64
Rot. Bonds4

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

1,1,1-trifluoro-2-methyl-4-propylsulfanylbut-2-ene (PubChem CID 91046485) has the molecular formula C8H13F3S and a molecular weight of 198.25 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-methyl-4-propylsulfanylbut-2-ene.

Molecular Properties

Compound Name1,1,1-trifluoro-2-methyl-4-propylsulfanylbut-2-ene
PubChem CID91046485
Molecular FormulaC8H13F3S
Molecular Weight198.25 g/mol
Exact Mass198.07
IUPAC Name1,1,1-trifluoro-2-methyl-4-propylsulfanylbut-2-ene
SMILESCCCSCC=C(C)C(F)(F)F
InChIInChI=1S/C8H13F3S/c1-3-5-12-6-4-7(2)8(9,10)11/h4H,3,5-6H2,1-2H3
InChIKeyILKBMBOTPVCUKX-UHFFFAOYSA-N
XLogP3.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.25
LogP ≤ 53.64
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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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-methyl-4-propylsulfanylbut-2-ene?
The IUPAC name of 1,1,1-trifluoro-2-methyl-4-propylsulfanylbut-2-ene (CID 91046485) is 1,1,1-trifluoro-2-methyl-4-propylsulfanylbut-2-ene.
What is the SMILES notation for 1,1,1-trifluoro-2-methyl-4-propylsulfanylbut-2-ene?
The canonical SMILES for 1,1,1-trifluoro-2-methyl-4-propylsulfanylbut-2-ene is CCCSCC=C(C)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-methyl-4-propylsulfanylbut-2-ene?
The InChIKey is ILKBMBOTPVCUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3S/c1-3-5-12-6-4-7(2)8(9,10)11/h4H,3,5-6H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-2-methyl-4-propylsulfanylbut-2-ene?
1,1,1-trifluoro-2-methyl-4-propylsulfanylbut-2-ene has a molecular weight of 198.25 g/mol, XLogP of 3.64, 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-2-methyl-4-propylsulfanylbut-2-ene is sourced from PubChem (CID 91046485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).