(2E)-3-(trifluoromethyl)penta-2,4-diene-1-thiol

C6H7F3S — CID 143952372

IUPAC(2E)-3-(trifluoromethyl)penta-2,4-diene-1-thiol
SMILESC=C/C(=C\CS)C(F)(F)F
InChIInChI=1S/C6H7F3S/c1-2-5(3-4-10)6(7,8)9/h2-3,10H,1,4H2/b5-3+
InChIKeyQSAIIQOKHBXJLS-HWKANZROSA-N
MW168.18 g/mol
LogP2.59
Rot. Bonds2

About (2E)-3-(trifluoromethyl)penta-2,4-diene-1-thiol

(2E)-3-(trifluoromethyl)penta-2,4-diene-1-thiol (PubChem CID 143952372) has the molecular formula C6H7F3S and a molecular weight of 168.18 g/mol. Its IUPAC name is (2E)-3-(trifluoromethyl)penta-2,4-diene-1-thiol.

Molecular Properties

Compound Name(2E)-3-(trifluoromethyl)penta-2,4-diene-1-thiol
PubChem CID143952372
Molecular FormulaC6H7F3S
Molecular Weight168.18 g/mol
Exact Mass168.02
IUPAC Name(2E)-3-(trifluoromethyl)penta-2,4-diene-1-thiol
SMILESC=C/C(=C\CS)C(F)(F)F
InChIInChI=1S/C6H7F3S/c1-2-5(3-4-10)6(7,8)9/h2-3,10H,1,4H2/b5-3+
InChIKeyQSAIIQOKHBXJLS-HWKANZROSA-N
XLogP2.59
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.18
LogP ≤ 52.59
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

4-Trifluoromethyl-2h-thiopyran
CID 129860350
(1E)-3-(trifluoromethyl)buta-1,3-diene-1-thiol
CID 129140541
2,2-Difluoro-3-methylidenepent-4-ene-1-thiol
CID 131991608
(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)-3,4-difluoro-2-methylidenehexa-3,5-diene-1-thiol
CID 142259058
(3Z)-3-(trifluoromethyl)hexa-1,3,5-triene-2-thiol
CID 144641296
(E)-2-(3,3,3-trifluoroprop-1-en-2-yl)but-2-ene-1-thiol
CID 145039546
(1E,3E,6E,8E)-5-(difluoromethylidene)nona-1,3,6,8-tetraene-1,9-dithiol
CID 101959634
(3Z,5E)-7,7,7-trifluoro-6-methyl-2-methylidenehepta-3,5-diene-1-thiol
CID 143342423
[7-(Trifluoromethyl)cyclohepta-1,2,4,6-tetraen-1-yl]methanedithiol
CID 162558427
(4,4-Difluorocyclohexa-1,5-dien-1-yl)methanethiol
CID 162572464

Frequently Asked Questions

What is the IUPAC name of (2E)-3-(trifluoromethyl)penta-2,4-diene-1-thiol?
The IUPAC name of (2E)-3-(trifluoromethyl)penta-2,4-diene-1-thiol (CID 143952372) is (2E)-3-(trifluoromethyl)penta-2,4-diene-1-thiol.
What is the SMILES notation for (2E)-3-(trifluoromethyl)penta-2,4-diene-1-thiol?
The canonical SMILES for (2E)-3-(trifluoromethyl)penta-2,4-diene-1-thiol is C=C/C(=C\CS)C(F)(F)F.
What is the InChIKey of (2E)-3-(trifluoromethyl)penta-2,4-diene-1-thiol?
The InChIKey is QSAIIQOKHBXJLS-HWKANZROSA-N. The full InChI is InChI=1S/C6H7F3S/c1-2-5(3-4-10)6(7,8)9/h2-3,10H,1,4H2/b5-3+.
What are the key properties of (2E)-3-(trifluoromethyl)penta-2,4-diene-1-thiol?
(2E)-3-(trifluoromethyl)penta-2,4-diene-1-thiol has a molecular weight of 168.18 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-(trifluoromethyl)penta-2,4-diene-1-thiol is sourced from PubChem (CID 143952372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).