(3E)-3-[difluoro(propylsulfanyl)methyl]penta-1,3-diene;ethene

C11H18F2S — CID 143267537

IUPAC(3E)-3-[difluoro(propylsulfanyl)methyl]penta-1,3-diene;ethene
SMILESC=C.C=C/C(=C\C)C(F)(F)SCCC
InChIInChI=1S/C9H14F2S.C2H4/c1-4-7-12-9(10,11)8(5-2)6-3;1-2/h5-6H,2,4,7H2,1,3H3;1-2H2/b8-6+;
InChIKeyXXWIPFBHTJLVIE-WVLIHFOGSA-N
MW220.33 g/mol
LogP4.66
Rot. Bonds5

About (3E)-3-[difluoro(propylsulfanyl)methyl]penta-1,3-diene;ethene

(3E)-3-[difluoro(propylsulfanyl)methyl]penta-1,3-diene;ethene (PubChem CID 143267537) has the molecular formula C11H18F2S and a molecular weight of 220.33 g/mol. Its IUPAC name is (3E)-3-[difluoro(propylsulfanyl)methyl]penta-1,3-diene;ethene.

Molecular Properties

Compound Name(3E)-3-[difluoro(propylsulfanyl)methyl]penta-1,3-diene;ethene
PubChem CID143267537
Molecular FormulaC11H18F2S
Molecular Weight220.33 g/mol
Exact Mass220.11
IUPAC Name(3E)-3-[difluoro(propylsulfanyl)methyl]penta-1,3-diene;ethene
SMILESC=C.C=C/C(=C\C)C(F)(F)SCCC
InChIInChI=1S/C9H14F2S.C2H4/c1-4-7-12-9(10,11)8(5-2)6-3;1-2/h5-6H,2,4,7H2,1,3H3;1-2H2/b8-6+;
InChIKeyXXWIPFBHTJLVIE-WVLIHFOGSA-N
XLogP4.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.33
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

7-Fluoro-7-methyl-2-(propan-2-ylsulfanylmethyl)cyclohepta-1,3,5-triene
CID 70967274
7,7-Difluoro-6-methylidene-5-methylsulfanylocta-1,4-diene
CID 123169330
6-(2-Methylbut-1-enylsulfanyl)-5-methylidene-3-(trifluoromethyl)hepta-1,3,6-triene
CID 123359278
4-Fluoro-3-(methylsulfanylmethyl)hepta-1,3,5-triene
CID 123406958
4-Ethylsulfanyl-7,8,8,8-tetrafluoro-2,3,6-trimethyl-7-(trifluoromethyl)octa-1,3,5-triene
CID 123610113
(3Z)-3-methyl-2-(methylsulfanylmethyl)-5-(trifluoromethyl)octa-1,3,5-triene
CID 132239726
2,4,5-Trimethyl-1-(2,2,2-trifluoroethylsulfanyl)cyclohepta-1,3,5-triene
CID 134569633
(3E,4Z)-3-ethylidene-7,7,7-trifluoro-2-methylsulfanylhepta-1,4-diene
CID 134569800
3-Fluoro-4-(propylsulfanylmethyl)cyclohepta-1,3,5-triene
CID 139457690
(3Z)-4-methyl-3-[(2E)-3-(trifluoromethyl)penta-2,4-dienylidene]thiophene
CID 142164344
2-Ethylsulfanyl-4-(trifluoromethyl)-1lambda3-iodacyclohexa-1,3,5-triene
CID 142745552
(3Z)-5-methylidene-7-methylsulfanyl-2-(trifluoromethyl)hepta-1,3-diene
CID 144530557

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[difluoro(propylsulfanyl)methyl]penta-1,3-diene;ethene?
The IUPAC name of (3E)-3-[difluoro(propylsulfanyl)methyl]penta-1,3-diene;ethene (CID 143267537) is (3E)-3-[difluoro(propylsulfanyl)methyl]penta-1,3-diene;ethene.
What is the SMILES notation for (3E)-3-[difluoro(propylsulfanyl)methyl]penta-1,3-diene;ethene?
The canonical SMILES for (3E)-3-[difluoro(propylsulfanyl)methyl]penta-1,3-diene;ethene is C=C.C=C/C(=C\C)C(F)(F)SCCC.
What is the InChIKey of (3E)-3-[difluoro(propylsulfanyl)methyl]penta-1,3-diene;ethene?
The InChIKey is XXWIPFBHTJLVIE-WVLIHFOGSA-N. The full InChI is InChI=1S/C9H14F2S.C2H4/c1-4-7-12-9(10,11)8(5-2)6-3;1-2/h5-6H,2,4,7H2,1,3H3;1-2H2/b8-6+;.
What are the key properties of (3E)-3-[difluoro(propylsulfanyl)methyl]penta-1,3-diene;ethene?
(3E)-3-[difluoro(propylsulfanyl)methyl]penta-1,3-diene;ethene has a molecular weight of 220.33 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[difluoro(propylsulfanyl)methyl]penta-1,3-diene;ethene is sourced from PubChem (CID 143267537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).