(3E)-2-fluoro-3-methyl-4-methylsulfanylhexa-1,3,5-triene

C8H11FS — CID 145340420

IUPAC(3E)-2-fluoro-3-methyl-4-methylsulfanylhexa-1,3,5-triene
SMILESC=C/C(SC)=C(/C)C(=C)F
InChIInChI=1S/C8H11FS/c1-5-8(10-4)6(2)7(3)9/h5H,1,3H2,2,4H3/b8-6+
InChIKeyDGNYKDQPHFDYPH-SOFGYWHQSA-N
MW158.24 g/mol
LogP3.29
Rot. Bonds3

About (3E)-2-fluoro-3-methyl-4-methylsulfanylhexa-1,3,5-triene

(3E)-2-fluoro-3-methyl-4-methylsulfanylhexa-1,3,5-triene (PubChem CID 145340420) has the molecular formula C8H11FS and a molecular weight of 158.24 g/mol. Its IUPAC name is (3E)-2-fluoro-3-methyl-4-methylsulfanylhexa-1,3,5-triene.

Molecular Properties

Compound Name(3E)-2-fluoro-3-methyl-4-methylsulfanylhexa-1,3,5-triene
PubChem CID145340420
Molecular FormulaC8H11FS
Molecular Weight158.24 g/mol
Exact Mass158.06
IUPAC Name(3E)-2-fluoro-3-methyl-4-methylsulfanylhexa-1,3,5-triene
SMILESC=C/C(SC)=C(/C)C(=C)F
InChIInChI=1S/C8H11FS/c1-5-8(10-4)6(2)7(3)9/h5H,1,3H2,2,4H3/b8-6+
InChIKeyDGNYKDQPHFDYPH-SOFGYWHQSA-N
XLogP3.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-2-fluoro-3-methyl-4-methylsulfanylhexa-1,3,5-triene?
The IUPAC name of (3E)-2-fluoro-3-methyl-4-methylsulfanylhexa-1,3,5-triene (CID 145340420) is (3E)-2-fluoro-3-methyl-4-methylsulfanylhexa-1,3,5-triene.
What is the SMILES notation for (3E)-2-fluoro-3-methyl-4-methylsulfanylhexa-1,3,5-triene?
The canonical SMILES for (3E)-2-fluoro-3-methyl-4-methylsulfanylhexa-1,3,5-triene is C=C/C(SC)=C(/C)C(=C)F.
What is the InChIKey of (3E)-2-fluoro-3-methyl-4-methylsulfanylhexa-1,3,5-triene?
The InChIKey is DGNYKDQPHFDYPH-SOFGYWHQSA-N. The full InChI is InChI=1S/C8H11FS/c1-5-8(10-4)6(2)7(3)9/h5H,1,3H2,2,4H3/b8-6+.
What are the key properties of (3E)-2-fluoro-3-methyl-4-methylsulfanylhexa-1,3,5-triene?
(3E)-2-fluoro-3-methyl-4-methylsulfanylhexa-1,3,5-triene has a molecular weight of 158.24 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-fluoro-3-methyl-4-methylsulfanylhexa-1,3,5-triene is sourced from PubChem (CID 145340420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).