(3E,5E)-6-fluorohepta-1,3,5-triene-3-thiol

C7H9FS — CID 142830684

IUPAC(3E,5E)-6-fluorohepta-1,3,5-triene-3-thiol
SMILESC=C/C(S)=C\C=C(/C)F
InChIInChI=1S/C7H9FS/c1-3-7(9)5-4-6(2)8/h3-5,9H,1H2,2H3/b6-4+,7-5+
InChIKeyVYMDTNFSEBPUBA-YDFGWWAZSA-N
MW144.21 g/mol
LogP2.86
Rot. Bonds2

About (3E,5E)-6-fluorohepta-1,3,5-triene-3-thiol

(3E,5E)-6-fluorohepta-1,3,5-triene-3-thiol (PubChem CID 142830684) has the molecular formula C7H9FS and a molecular weight of 144.21 g/mol. Its IUPAC name is (3E,5E)-6-fluorohepta-1,3,5-triene-3-thiol.

Molecular Properties

Compound Name(3E,5E)-6-fluorohepta-1,3,5-triene-3-thiol
PubChem CID142830684
Molecular FormulaC7H9FS
Molecular Weight144.21 g/mol
Exact Mass144.04
IUPAC Name(3E,5E)-6-fluorohepta-1,3,5-triene-3-thiol
SMILESC=C/C(S)=C\C=C(/C)F
InChIInChI=1S/C7H9FS/c1-3-7(9)5-4-6(2)8/h3-5,9H,1H2,2H3/b6-4+,7-5+
InChIKeyVYMDTNFSEBPUBA-YDFGWWAZSA-N
XLogP2.86
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.21
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-6-fluorohepta-1,3,5-triene-3-thiol?
The IUPAC name of (3E,5E)-6-fluorohepta-1,3,5-triene-3-thiol (CID 142830684) is (3E,5E)-6-fluorohepta-1,3,5-triene-3-thiol.
What is the SMILES notation for (3E,5E)-6-fluorohepta-1,3,5-triene-3-thiol?
The canonical SMILES for (3E,5E)-6-fluorohepta-1,3,5-triene-3-thiol is C=C/C(S)=C\C=C(/C)F.
What is the InChIKey of (3E,5E)-6-fluorohepta-1,3,5-triene-3-thiol?
The InChIKey is VYMDTNFSEBPUBA-YDFGWWAZSA-N. The full InChI is InChI=1S/C7H9FS/c1-3-7(9)5-4-6(2)8/h3-5,9H,1H2,2H3/b6-4+,7-5+.
What are the key properties of (3E,5E)-6-fluorohepta-1,3,5-triene-3-thiol?
(3E,5E)-6-fluorohepta-1,3,5-triene-3-thiol has a molecular weight of 144.21 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-6-fluorohepta-1,3,5-triene-3-thiol is sourced from PubChem (CID 142830684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).