(2Z,4Z)-5-(trifluoromethyl)hepta-2,4-diene-4-thiol

C8H11F3S — CID 146542239

IUPAC(2Z,4Z)-5-(trifluoromethyl)hepta-2,4-diene-4-thiol
SMILESC/C=C\C(S)=C(/CC)C(F)(F)F
InChIInChI=1S/C8H11F3S/c1-3-5-7(12)6(4-2)8(9,10)11/h3,5,12H,4H2,1-2H3/b5-3-,7-6-
InChIKeyWINGMNPAKZXDLX-VKLRWAGZSA-N
MW196.24 g/mol
LogP3.72
Rot. Bonds2

About (2Z,4Z)-5-(trifluoromethyl)hepta-2,4-diene-4-thiol

(2Z,4Z)-5-(trifluoromethyl)hepta-2,4-diene-4-thiol (PubChem CID 146542239) has the molecular formula C8H11F3S and a molecular weight of 196.24 g/mol. Its IUPAC name is (2Z,4Z)-5-(trifluoromethyl)hepta-2,4-diene-4-thiol.

Molecular Properties

Compound Name(2Z,4Z)-5-(trifluoromethyl)hepta-2,4-diene-4-thiol
PubChem CID146542239
Molecular FormulaC8H11F3S
Molecular Weight196.24 g/mol
Exact Mass196.05
IUPAC Name(2Z,4Z)-5-(trifluoromethyl)hepta-2,4-diene-4-thiol
SMILESC/C=C\C(S)=C(/CC)C(F)(F)F
InChIInChI=1S/C8H11F3S/c1-3-5-7(12)6(4-2)8(9,10)11/h3,5,12H,4H2,1-2H3/b5-3-,7-6-
InChIKeyWINGMNPAKZXDLX-VKLRWAGZSA-N
XLogP3.72
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.24
LogP ≤ 53.72
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 (2Z,4Z)-5-(trifluoromethyl)hepta-2,4-diene-4-thiol?
The IUPAC name of (2Z,4Z)-5-(trifluoromethyl)hepta-2,4-diene-4-thiol (CID 146542239) is (2Z,4Z)-5-(trifluoromethyl)hepta-2,4-diene-4-thiol.
What is the SMILES notation for (2Z,4Z)-5-(trifluoromethyl)hepta-2,4-diene-4-thiol?
The canonical SMILES for (2Z,4Z)-5-(trifluoromethyl)hepta-2,4-diene-4-thiol is C/C=C\C(S)=C(/CC)C(F)(F)F.
What is the InChIKey of (2Z,4Z)-5-(trifluoromethyl)hepta-2,4-diene-4-thiol?
The InChIKey is WINGMNPAKZXDLX-VKLRWAGZSA-N. The full InChI is InChI=1S/C8H11F3S/c1-3-5-7(12)6(4-2)8(9,10)11/h3,5,12H,4H2,1-2H3/b5-3-,7-6-.
What are the key properties of (2Z,4Z)-5-(trifluoromethyl)hepta-2,4-diene-4-thiol?
(2Z,4Z)-5-(trifluoromethyl)hepta-2,4-diene-4-thiol has a molecular weight of 196.24 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-5-(trifluoromethyl)hepta-2,4-diene-4-thiol is sourced from PubChem (CID 146542239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).