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

C8H13F3S — CID 91609738

IUPAC1,1,4-trifluoro-2-methyl-4-propylsulfanylbut-2-ene
SMILESCCCSC(F)C=C(C)C(F)F
InChIInChI=1S/C8H13F3S/c1-3-4-12-7(9)5-6(2)8(10)11/h5,7-8H,3-4H2,1-2H3
InChIKeyCBOYEKUXWVPOOD-UHFFFAOYSA-N
MW198.25 g/mol
LogP3.64
Rot. Bonds5

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

1,1,4-trifluoro-2-methyl-4-propylsulfanylbut-2-ene (PubChem CID 91609738) has the molecular formula C8H13F3S and a molecular weight of 198.25 g/mol. Its IUPAC name is 1,1,4-trifluoro-2-methyl-4-propylsulfanylbut-2-ene.

Molecular Properties

Compound Name1,1,4-trifluoro-2-methyl-4-propylsulfanylbut-2-ene
PubChem CID91609738
Molecular FormulaC8H13F3S
Molecular Weight198.25 g/mol
Exact Mass198.07
IUPAC Name1,1,4-trifluoro-2-methyl-4-propylsulfanylbut-2-ene
SMILESCCCSC(F)C=C(C)C(F)F
InChIInChI=1S/C8H13F3S/c1-3-4-12-7(9)5-6(2)8(10)11/h5,7-8H,3-4H2,1-2H3
InChIKeyCBOYEKUXWVPOOD-UHFFFAOYSA-N
XLogP3.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(E)-4,4-difluoro-3-methyl-1-propoxybut-2-en-1-ol
CID 162545469
1-propylsulfanylbutan-1-ol
CID 150335273
1-(1-chloroethylsulfanyl)propane
CID 13227161
ethanol;1-propylsulfanylpropane
CID 175163753
5,5-difluoro-4-methylpent-3-en-1-amine
CID 80611327
3-methyl-5-propylsulfanylpent-2-ene
CID 90887572
1-propylsulfanyl-N-(1-propylsulfanylethyl)ethanamine
CID 22450282
1-[2,3-bis(propylsulfanyl)propylsulfanyl]butane
CID 58986862
3-methyl-2-propylsulfanylbutanoic acid
CID 43188406
ethane;2-methyl-5-propylsulfanylpent-2-ene
CID 143651282
1-(1-propylsulfanylethylamino)ethanol
CID 23342181
propane-1,2-diol;1-propylsulfanylpropane
CID 174932498

Frequently Asked Questions

What is the IUPAC name of 1,1,4-trifluoro-2-methyl-4-propylsulfanylbut-2-ene?
The IUPAC name of 1,1,4-trifluoro-2-methyl-4-propylsulfanylbut-2-ene (CID 91609738) is 1,1,4-trifluoro-2-methyl-4-propylsulfanylbut-2-ene.
What is the SMILES notation for 1,1,4-trifluoro-2-methyl-4-propylsulfanylbut-2-ene?
The canonical SMILES for 1,1,4-trifluoro-2-methyl-4-propylsulfanylbut-2-ene is CCCSC(F)C=C(C)C(F)F.
What is the InChIKey of 1,1,4-trifluoro-2-methyl-4-propylsulfanylbut-2-ene?
The InChIKey is CBOYEKUXWVPOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3S/c1-3-4-12-7(9)5-6(2)8(10)11/h5,7-8H,3-4H2,1-2H3.
What are the key properties of 1,1,4-trifluoro-2-methyl-4-propylsulfanylbut-2-ene?
1,1,4-trifluoro-2-methyl-4-propylsulfanylbut-2-ene has a molecular weight of 198.25 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,4-trifluoro-2-methyl-4-propylsulfanylbut-2-ene is sourced from PubChem (CID 91609738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).