4-(2,4,5-trifluorophenyl)but-3-ene-1-thiol

C10H9F3S — CID 170478114

IUPAC4-(2,4,5-trifluorophenyl)but-3-ene-1-thiol
SMILESFc1cc(F)c(C=CCCS)cc1F
InChIInChI=1S/C10H9F3S/c11-8-6-10(13)9(12)5-7(8)3-1-2-4-14/h1,3,5-6,14H,2,4H2
InChIKeyJWYJFUSTZWORPC-UHFFFAOYSA-N
MW218.24 g/mol
LogP3.44
Rot. Bonds3

About 4-(2,4,5-trifluorophenyl)but-3-ene-1-thiol

4-(2,4,5-trifluorophenyl)but-3-ene-1-thiol (PubChem CID 170478114) has the molecular formula C10H9F3S and a molecular weight of 218.24 g/mol. Its IUPAC name is 4-(2,4,5-trifluorophenyl)but-3-ene-1-thiol.

Molecular Properties

Compound Name4-(2,4,5-trifluorophenyl)but-3-ene-1-thiol
PubChem CID170478114
Molecular FormulaC10H9F3S
Molecular Weight218.24 g/mol
Exact Mass218.04
IUPAC Name4-(2,4,5-trifluorophenyl)but-3-ene-1-thiol
SMILESFc1cc(F)c(C=CCCS)cc1F
InChIInChI=1S/C10H9F3S/c11-8-6-10(13)9(12)5-7(8)3-1-2-4-14/h1,3,5-6,14H,2,4H2
InChIKeyJWYJFUSTZWORPC-UHFFFAOYSA-N
XLogP3.44
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.24
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-(5-amino-2,4-difluorophenyl)but-3-ene-1-thiol
CID 170478364
4-(2,4,5-trifluorophenyl)but-3-en-1-amine
CID 170486760
4-[5-(aminomethyl)-2-fluorophenyl]but-3-ene-1-thiol
CID 170478319
4-fluoro-3-(4-sulfanylbut-1-enyl)benzoic acid
CID 170478564
4-(4-ethoxy-2-fluorophenyl)but-3-ene-1-thiol
CID 170478614
4-[2-(aminomethyl)-4-fluorophenyl]but-3-ene-1-thiol
CID 170478306
(E)-4-(2,4,5-trifluorophenyl)but-3-enal
CID 118296236
4-(3,5-difluoro-2-methoxyphenyl)but-3-ene-1-thiol
CID 170478645
4-(2-amino-3-fluorophenyl)but-3-ene-1-thiol
CID 170478004
4-(3-fluoro-2-methylphenyl)but-3-ene-1-thiol
CID 170477843
5-fluoro-2-(4-sulfanylbut-1-enyl)phenol
CID 170477900
4-(2-chloro-3-fluorophenyl)but-3-ene-1-thiol
CID 170477865

Frequently Asked Questions

What is the IUPAC name of 4-(2,4,5-trifluorophenyl)but-3-ene-1-thiol?
The IUPAC name of 4-(2,4,5-trifluorophenyl)but-3-ene-1-thiol (CID 170478114) is 4-(2,4,5-trifluorophenyl)but-3-ene-1-thiol.
What is the SMILES notation for 4-(2,4,5-trifluorophenyl)but-3-ene-1-thiol?
The canonical SMILES for 4-(2,4,5-trifluorophenyl)but-3-ene-1-thiol is Fc1cc(F)c(C=CCCS)cc1F.
What is the InChIKey of 4-(2,4,5-trifluorophenyl)but-3-ene-1-thiol?
The InChIKey is JWYJFUSTZWORPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3S/c11-8-6-10(13)9(12)5-7(8)3-1-2-4-14/h1,3,5-6,14H,2,4H2.
What are the key properties of 4-(2,4,5-trifluorophenyl)but-3-ene-1-thiol?
4-(2,4,5-trifluorophenyl)but-3-ene-1-thiol has a molecular weight of 218.24 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4,5-trifluorophenyl)but-3-ene-1-thiol is sourced from PubChem (CID 170478114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).