(3E,5Z)-7-fluorohepta-1,3,5-triene-4-thiol

C7H9FS — CID 89324341

IUPAC(3E,5Z)-7-fluorohepta-1,3,5-triene-4-thiol
SMILESC=C/C=C(S)\C=C/CF
InChIInChI=1S/C7H9FS/c1-2-4-7(9)5-3-6-8/h2-5,9H,1,6H2/b5-3-,7-4+
InChIKeyNOPBPDMWJHXPEF-XKSOLRDRSA-N
MW144.21 g/mol
LogP2.51
Rot. Bonds3

About (3E,5Z)-7-fluorohepta-1,3,5-triene-4-thiol

(3E,5Z)-7-fluorohepta-1,3,5-triene-4-thiol (PubChem CID 89324341) has the molecular formula C7H9FS and a molecular weight of 144.21 g/mol. Its IUPAC name is (3E,5Z)-7-fluorohepta-1,3,5-triene-4-thiol.

Molecular Properties

Compound Name(3E,5Z)-7-fluorohepta-1,3,5-triene-4-thiol
PubChem CID89324341
Molecular FormulaC7H9FS
Molecular Weight144.21 g/mol
Exact Mass144.04
IUPAC Name(3E,5Z)-7-fluorohepta-1,3,5-triene-4-thiol
SMILESC=C/C=C(S)\C=C/CF
InChIInChI=1S/C7H9FS/c1-2-4-7(9)5-3-6-8/h2-5,9H,1,6H2/b5-3-,7-4+
InChIKeyNOPBPDMWJHXPEF-XKSOLRDRSA-N
XLogP2.51
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.21
LogP ≤ 52.51
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,5Z)-7-fluorohepta-1,3,5-triene-4-thiol?
The IUPAC name of (3E,5Z)-7-fluorohepta-1,3,5-triene-4-thiol (CID 89324341) is (3E,5Z)-7-fluorohepta-1,3,5-triene-4-thiol.
What is the SMILES notation for (3E,5Z)-7-fluorohepta-1,3,5-triene-4-thiol?
The canonical SMILES for (3E,5Z)-7-fluorohepta-1,3,5-triene-4-thiol is C=C/C=C(S)\C=C/CF.
What is the InChIKey of (3E,5Z)-7-fluorohepta-1,3,5-triene-4-thiol?
The InChIKey is NOPBPDMWJHXPEF-XKSOLRDRSA-N. The full InChI is InChI=1S/C7H9FS/c1-2-4-7(9)5-3-6-8/h2-5,9H,1,6H2/b5-3-,7-4+.
What are the key properties of (3E,5Z)-7-fluorohepta-1,3,5-triene-4-thiol?
(3E,5Z)-7-fluorohepta-1,3,5-triene-4-thiol has a molecular weight of 144.21 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-7-fluorohepta-1,3,5-triene-4-thiol is sourced from PubChem (CID 89324341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).