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

C9H14F2S — CID 143267538

IUPAC(3E)-3-[difluoro(propylsulfanyl)methyl]penta-1,3-diene
SMILESC=C/C(=C\C)C(F)(F)SCCC
InChIInChI=1S/C9H14F2S/c1-4-7-12-9(10,11)8(5-2)6-3/h5-6H,2,4,7H2,1,3H3/b8-6+
InChIKeyXDVXHJUTTZYHGS-SOFGYWHQSA-N
MW192.27 g/mol
LogP3.85
Rot. Bonds5

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

(3E)-3-[difluoro(propylsulfanyl)methyl]penta-1,3-diene (PubChem CID 143267538) has the molecular formula C9H14F2S and a molecular weight of 192.27 g/mol. Its IUPAC name is (3E)-3-[difluoro(propylsulfanyl)methyl]penta-1,3-diene.

Molecular Properties

Compound Name(3E)-3-[difluoro(propylsulfanyl)methyl]penta-1,3-diene
PubChem CID143267538
Molecular FormulaC9H14F2S
Molecular Weight192.27 g/mol
Exact Mass192.08
IUPAC Name(3E)-3-[difluoro(propylsulfanyl)methyl]penta-1,3-diene
SMILESC=C/C(=C\C)C(F)(F)SCCC
InChIInChI=1S/C9H14F2S/c1-4-7-12-9(10,11)8(5-2)6-3/h5-6H,2,4,7H2,1,3H3/b8-6+
InChIKeyXDVXHJUTTZYHGS-SOFGYWHQSA-N
XLogP3.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.27
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-butyl-4-(trifluoromethyl)-2H-thiopyran
CID 22712813
7-Fluoro-7-methyl-2-(propan-2-ylsulfanylmethyl)cyclohepta-1,3,5-triene
CID 70967274
1,1,1-Trifluoro-2-methyl-4-propylsulfanylbut-2-ene
CID 91046485
1-Propylsulfanyl-3-(trifluoromethyl)pent-2-ene
CID 91339078
1,1,4-Trifluoro-2-methyl-4-propylsulfanylbut-2-ene
CID 91609738
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
3,5-dimethyl-2-[4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-4H-thiopyran
CID 123796387
(3Z)-3-methyl-2-(methylsulfanylmethyl)-5-(trifluoromethyl)octa-1,3,5-triene
CID 132239726
(3E,5E)-2-ethylsulfanyl-3,7,7,7-tetrafluoro-6-methylhepta-1,3,5-triene
CID 134448224
2,4,5-Trimethyl-1-(2,2,2-trifluoroethylsulfanyl)cyclohepta-1,3,5-triene
CID 134569633

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[difluoro(propylsulfanyl)methyl]penta-1,3-diene?
The IUPAC name of (3E)-3-[difluoro(propylsulfanyl)methyl]penta-1,3-diene (CID 143267538) is (3E)-3-[difluoro(propylsulfanyl)methyl]penta-1,3-diene.
What is the SMILES notation for (3E)-3-[difluoro(propylsulfanyl)methyl]penta-1,3-diene?
The canonical SMILES for (3E)-3-[difluoro(propylsulfanyl)methyl]penta-1,3-diene is C=C/C(=C\C)C(F)(F)SCCC.
What is the InChIKey of (3E)-3-[difluoro(propylsulfanyl)methyl]penta-1,3-diene?
The InChIKey is XDVXHJUTTZYHGS-SOFGYWHQSA-N. The full InChI is InChI=1S/C9H14F2S/c1-4-7-12-9(10,11)8(5-2)6-3/h5-6H,2,4,7H2,1,3H3/b8-6+.
What are the key properties of (3E)-3-[difluoro(propylsulfanyl)methyl]penta-1,3-diene?
(3E)-3-[difluoro(propylsulfanyl)methyl]penta-1,3-diene has a molecular weight of 192.27 g/mol, XLogP of 3.85, 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 is sourced from PubChem (CID 143267538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).