(3Z)-5-(trifluoromethyl)hexa-1,3,5-triene-2-thiol

C7H7F3S — CID 142046007

IUPAC(3Z)-5-(trifluoromethyl)hexa-1,3,5-triene-2-thiol
SMILESC=C(S)/C=C\C(=C)C(F)(F)F
InChIInChI=1S/C7H7F3S/c1-5(7(8,9)10)3-4-6(2)11/h3-4,11H,1-2H2/b4-3-
InChIKeyMOLDBZBDOORDQJ-ARJAWSKDSA-N
MW180.19 g/mol
LogP3.10
Rot. Bonds2

About (3Z)-5-(trifluoromethyl)hexa-1,3,5-triene-2-thiol

(3Z)-5-(trifluoromethyl)hexa-1,3,5-triene-2-thiol (PubChem CID 142046007) has the molecular formula C7H7F3S and a molecular weight of 180.19 g/mol. Its IUPAC name is (3Z)-5-(trifluoromethyl)hexa-1,3,5-triene-2-thiol.

Molecular Properties

Compound Name(3Z)-5-(trifluoromethyl)hexa-1,3,5-triene-2-thiol
PubChem CID142046007
Molecular FormulaC7H7F3S
Molecular Weight180.19 g/mol
Exact Mass180.02
IUPAC Name(3Z)-5-(trifluoromethyl)hexa-1,3,5-triene-2-thiol
SMILESC=C(S)/C=C\C(=C)C(F)(F)F
InChIInChI=1S/C7H7F3S/c1-5(7(8,9)10)3-4-6(2)11/h3-4,11H,1-2H2/b4-3-
InChIKeyMOLDBZBDOORDQJ-ARJAWSKDSA-N
XLogP3.10
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.19
LogP ≤ 53.10
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'}

Analyze (3Z)-5-(trifluoromethyl)hexa-1,3,5-triene-2-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(Trifluoromethyl)cyclohexa-2,4-diene-1-thione
CID 21612471
2-(Trifluoromethyl)cyclohexa-2,4-diene-1-thione
CID 88624352
(3Z,5E)-5-(trifluoromethyl)hepta-1,3,5-triene-2-thiol
CID 88863446
2-(Trifluoromethyl)hexa-1,3,5-triene
CID 123196913
(3Z)-2-(trifluoromethyl)hexa-1,3,5-triene
CID 134219655
(3E)-4-(trifluoromethyl)hexa-1,3,5-triene-2-thiol
CID 141872625
(3Z,5E)-5-(trifluoromethyl)hepta-3,5-diene-2-thione
CID 142006488
(3Z)-3,4-difluoro-2-methylidenehexa-3,5-diene-1-thiol
CID 142259058
(3Z)-3-(trifluoromethyl)hexa-1,3,5-triene-2-thiol
CID 144641296
6-(Trifluoromethyl)cyclohexa-1,5-diene-1-thiol
CID 144800511
(3Z,5Z)-4-(trifluoromethyl)hepta-1,3,5-triene-3-thiol
CID 145032143
(E)-2-(3,3,3-trifluoroprop-1-en-2-yl)but-2-ene-1-thiol
CID 145039546

Frequently Asked Questions

What is the IUPAC name of (3Z)-5-(trifluoromethyl)hexa-1,3,5-triene-2-thiol?
The IUPAC name of (3Z)-5-(trifluoromethyl)hexa-1,3,5-triene-2-thiol (CID 142046007) is (3Z)-5-(trifluoromethyl)hexa-1,3,5-triene-2-thiol.
What is the SMILES notation for (3Z)-5-(trifluoromethyl)hexa-1,3,5-triene-2-thiol?
The canonical SMILES for (3Z)-5-(trifluoromethyl)hexa-1,3,5-triene-2-thiol is C=C(S)/C=C\C(=C)C(F)(F)F.
What is the InChIKey of (3Z)-5-(trifluoromethyl)hexa-1,3,5-triene-2-thiol?
The InChIKey is MOLDBZBDOORDQJ-ARJAWSKDSA-N. The full InChI is InChI=1S/C7H7F3S/c1-5(7(8,9)10)3-4-6(2)11/h3-4,11H,1-2H2/b4-3-.
What are the key properties of (3Z)-5-(trifluoromethyl)hexa-1,3,5-triene-2-thiol?
(3Z)-5-(trifluoromethyl)hexa-1,3,5-triene-2-thiol has a molecular weight of 180.19 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-(trifluoromethyl)hexa-1,3,5-triene-2-thiol is sourced from PubChem (CID 142046007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).