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

C7H9FS — CID 145127512

IUPAC(3E)-4-fluoro-2-methylsulfanylhexa-1,3,5-triene
SMILESC=C/C(F)=C\C(=C)SC
InChIInChI=1S/C7H9FS/c1-4-7(8)5-6(2)9-3/h4-5H,1-2H2,3H3/b7-5+
InChIKeyDDTDVGMWTKIYPL-FNORWQNLSA-N
MW144.21 g/mol
LogP2.90
Rot. Bonds3

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

(3E)-4-fluoro-2-methylsulfanylhexa-1,3,5-triene (PubChem CID 145127512) has the molecular formula C7H9FS and a molecular weight of 144.21 g/mol. Its IUPAC name is (3E)-4-fluoro-2-methylsulfanylhexa-1,3,5-triene.

Molecular Properties

Compound Name(3E)-4-fluoro-2-methylsulfanylhexa-1,3,5-triene
PubChem CID145127512
Molecular FormulaC7H9FS
Molecular Weight144.21 g/mol
Exact Mass144.04
IUPAC Name(3E)-4-fluoro-2-methylsulfanylhexa-1,3,5-triene
SMILESC=C/C(F)=C\C(=C)SC
InChIInChI=1S/C7H9FS/c1-4-7(8)5-6(2)9-3/h4-5H,1-2H2,3H3/b7-5+
InChIKeyDDTDVGMWTKIYPL-FNORWQNLSA-N
XLogP2.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.21
LogP ≤ 52.90
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)-4-fluoro-2-methylsulfanylhexa-1,3,5-triene?
The IUPAC name of (3E)-4-fluoro-2-methylsulfanylhexa-1,3,5-triene (CID 145127512) is (3E)-4-fluoro-2-methylsulfanylhexa-1,3,5-triene.
What is the SMILES notation for (3E)-4-fluoro-2-methylsulfanylhexa-1,3,5-triene?
The canonical SMILES for (3E)-4-fluoro-2-methylsulfanylhexa-1,3,5-triene is C=C/C(F)=C\C(=C)SC.
What is the InChIKey of (3E)-4-fluoro-2-methylsulfanylhexa-1,3,5-triene?
The InChIKey is DDTDVGMWTKIYPL-FNORWQNLSA-N. The full InChI is InChI=1S/C7H9FS/c1-4-7(8)5-6(2)9-3/h4-5H,1-2H2,3H3/b7-5+.
What are the key properties of (3E)-4-fluoro-2-methylsulfanylhexa-1,3,5-triene?
(3E)-4-fluoro-2-methylsulfanylhexa-1,3,5-triene has a molecular weight of 144.21 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-fluoro-2-methylsulfanylhexa-1,3,5-triene is sourced from PubChem (CID 145127512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).