(3E)-4-(trifluoromethyl)hepta-3,5,6-triene-2-thiol

C8H9F3S — CID 166932469

IUPAC(3E)-4-(trifluoromethyl)hepta-3,5,6-triene-2-thiol
SMILESC=C=C/C(=C\C(C)S)C(F)(F)F
InChIInChI=1S/C8H9F3S/c1-3-4-7(5-6(2)12)8(9,10)11/h4-6,12H,1H2,2H3/b7-5+
InChIKeyIWXXSDYZPCNBBU-FNORWQNLSA-N
MW194.22 g/mol
LogP3.13
Rot. Bonds2

About (3E)-4-(trifluoromethyl)hepta-3,5,6-triene-2-thiol

(3E)-4-(trifluoromethyl)hepta-3,5,6-triene-2-thiol (PubChem CID 166932469) has the molecular formula C8H9F3S and a molecular weight of 194.22 g/mol. Its IUPAC name is (3E)-4-(trifluoromethyl)hepta-3,5,6-triene-2-thiol.

Molecular Properties

Compound Name(3E)-4-(trifluoromethyl)hepta-3,5,6-triene-2-thiol
PubChem CID166932469
Molecular FormulaC8H9F3S
Molecular Weight194.22 g/mol
Exact Mass194.04
IUPAC Name(3E)-4-(trifluoromethyl)hepta-3,5,6-triene-2-thiol
SMILESC=C=C/C(=C\C(C)S)C(F)(F)F
InChIInChI=1S/C8H9F3S/c1-3-4-7(5-6(2)12)8(9,10)11/h4-6,12H,1H2,2H3/b7-5+
InChIKeyIWXXSDYZPCNBBU-FNORWQNLSA-N
XLogP3.13
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.22
LogP ≤ 53.13
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)-4-(trifluoromethyl)hepta-3,5,6-triene-2-thiol?
The IUPAC name of (3E)-4-(trifluoromethyl)hepta-3,5,6-triene-2-thiol (CID 166932469) is (3E)-4-(trifluoromethyl)hepta-3,5,6-triene-2-thiol.
What is the SMILES notation for (3E)-4-(trifluoromethyl)hepta-3,5,6-triene-2-thiol?
The canonical SMILES for (3E)-4-(trifluoromethyl)hepta-3,5,6-triene-2-thiol is C=C=C/C(=C\C(C)S)C(F)(F)F.
What is the InChIKey of (3E)-4-(trifluoromethyl)hepta-3,5,6-triene-2-thiol?
The InChIKey is IWXXSDYZPCNBBU-FNORWQNLSA-N. The full InChI is InChI=1S/C8H9F3S/c1-3-4-7(5-6(2)12)8(9,10)11/h4-6,12H,1H2,2H3/b7-5+.
What are the key properties of (3E)-4-(trifluoromethyl)hepta-3,5,6-triene-2-thiol?
(3E)-4-(trifluoromethyl)hepta-3,5,6-triene-2-thiol has a molecular weight of 194.22 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-(trifluoromethyl)hepta-3,5,6-triene-2-thiol is sourced from PubChem (CID 166932469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).