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

C7H7F3S — CID 144641296

IUPAC(3Z)-3-(trifluoromethyl)hexa-1,3,5-triene-2-thiol
SMILESC=C/C=C(\C(=C)S)C(F)(F)F
InChIInChI=1S/C7H7F3S/c1-3-4-6(5(2)11)7(8,9)10/h3-4,11H,1-2H2/b6-4+
InChIKeyNNCOTDHNTRGFOC-GQCTYLIASA-N
MW180.19 g/mol
LogP3.10
Rot. Bonds2

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

(3Z)-3-(trifluoromethyl)hexa-1,3,5-triene-2-thiol (PubChem CID 144641296) has the molecular formula C7H7F3S and a molecular weight of 180.19 g/mol. Its IUPAC name is (3Z)-3-(trifluoromethyl)hexa-1,3,5-triene-2-thiol.

Molecular Properties

Compound Name(3Z)-3-(trifluoromethyl)hexa-1,3,5-triene-2-thiol
PubChem CID144641296
Molecular FormulaC7H7F3S
Molecular Weight180.19 g/mol
Exact Mass180.02
IUPAC Name(3Z)-3-(trifluoromethyl)hexa-1,3,5-triene-2-thiol
SMILESC=C/C=C(\C(=C)S)C(F)(F)F
InChIInChI=1S/C7H7F3S/c1-3-4-6(5(2)11)7(8,9)10/h3-4,11H,1-2H2/b6-4+
InChIKeyNNCOTDHNTRGFOC-GQCTYLIASA-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'}

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Related Compounds

(3E)-3-(trifluoromethyl)hexa-1,3,5-triene
CID 59194394
3-(Trifluoromethyl)hexa-1,3,5-triene
CID 72539967
(1E)-3-(trifluoromethyl)buta-1,3-diene-1-thiol
CID 129140541
(3E)-4-(trifluoromethyl)hexa-1,3,5-triene-2-thiol
CID 141872625
(3Z)-5-(trifluoromethyl)hexa-1,3,5-triene-2-thiol
CID 142046007
(3Z)-3-[difluoro(phosphanyl)methyl]hexa-1,3,5-triene-2-thiol
CID 166834645
(3E)-5,5,5-trifluoro-4-methylpenta-1,3-diene-2-thiol
CID 172240402
(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-triene-3-thiol
CID 143909866
(2E)-3-(trifluoromethyl)penta-2,4-diene-1-thiol
CID 143952372

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(trifluoromethyl)hexa-1,3,5-triene-2-thiol?
The IUPAC name of (3Z)-3-(trifluoromethyl)hexa-1,3,5-triene-2-thiol (CID 144641296) is (3Z)-3-(trifluoromethyl)hexa-1,3,5-triene-2-thiol.
What is the SMILES notation for (3Z)-3-(trifluoromethyl)hexa-1,3,5-triene-2-thiol?
The canonical SMILES for (3Z)-3-(trifluoromethyl)hexa-1,3,5-triene-2-thiol is C=C/C=C(\C(=C)S)C(F)(F)F.
What is the InChIKey of (3Z)-3-(trifluoromethyl)hexa-1,3,5-triene-2-thiol?
The InChIKey is NNCOTDHNTRGFOC-GQCTYLIASA-N. The full InChI is InChI=1S/C7H7F3S/c1-3-4-6(5(2)11)7(8,9)10/h3-4,11H,1-2H2/b6-4+.
What are the key properties of (3Z)-3-(trifluoromethyl)hexa-1,3,5-triene-2-thiol?
(3Z)-3-(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)-3-(trifluoromethyl)hexa-1,3,5-triene-2-thiol is sourced from PubChem (CID 144641296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).