(3E)-2-fluorohexa-1,3,5-triene-3-thiol

C6H7FS — CID 142111596

IUPAC(3E)-2-fluorohexa-1,3,5-triene-3-thiol
SMILESC=C/C=C(/S)C(=C)F
InChIInChI=1S/C6H7FS/c1-3-4-6(8)5(2)7/h3-4,8H,1-2H2/b6-4+
InChIKeyLENAKBBIIUZYQC-GQCTYLIASA-N
MW130.19 g/mol
LogP2.47
Rot. Bonds2

About (3E)-2-fluorohexa-1,3,5-triene-3-thiol

(3E)-2-fluorohexa-1,3,5-triene-3-thiol (PubChem CID 142111596) has the molecular formula C6H7FS and a molecular weight of 130.19 g/mol. Its IUPAC name is (3E)-2-fluorohexa-1,3,5-triene-3-thiol.

Molecular Properties

Compound Name(3E)-2-fluorohexa-1,3,5-triene-3-thiol
PubChem CID142111596
Molecular FormulaC6H7FS
Molecular Weight130.19 g/mol
Exact Mass130.03
IUPAC Name(3E)-2-fluorohexa-1,3,5-triene-3-thiol
SMILESC=C/C=C(/S)C(=C)F
InChIInChI=1S/C6H7FS/c1-3-4-6(8)5(2)7/h3-4,8H,1-2H2/b6-4+
InChIKeyLENAKBBIIUZYQC-GQCTYLIASA-N
XLogP2.47
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.19
LogP ≤ 52.47
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)-2-fluorohexa-1,3,5-triene-3-thiol?
The IUPAC name of (3E)-2-fluorohexa-1,3,5-triene-3-thiol (CID 142111596) is (3E)-2-fluorohexa-1,3,5-triene-3-thiol.
What is the SMILES notation for (3E)-2-fluorohexa-1,3,5-triene-3-thiol?
The canonical SMILES for (3E)-2-fluorohexa-1,3,5-triene-3-thiol is C=C/C=C(/S)C(=C)F.
What is the InChIKey of (3E)-2-fluorohexa-1,3,5-triene-3-thiol?
The InChIKey is LENAKBBIIUZYQC-GQCTYLIASA-N. The full InChI is InChI=1S/C6H7FS/c1-3-4-6(8)5(2)7/h3-4,8H,1-2H2/b6-4+.
What are the key properties of (3E)-2-fluorohexa-1,3,5-triene-3-thiol?
(3E)-2-fluorohexa-1,3,5-triene-3-thiol has a molecular weight of 130.19 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-fluorohexa-1,3,5-triene-3-thiol is sourced from PubChem (CID 142111596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).