4-[2-chloro-4-(trifluoromethoxy)phenyl]but-3-ene-1-thiol

C11H10ClF3OS — CID 170479175

IUPAC4-[2-chloro-4-(trifluoromethoxy)phenyl]but-3-ene-1-thiol
SMILESFC(F)(F)Oc1ccc(C=CCCS)c(Cl)c1
InChIInChI=1S/C11H10ClF3OS/c12-10-7-9(16-11(13,14)15)5-4-8(10)3-1-2-6-17/h1,3-5,7,17H,2,6H2
InChIKeyQEBIHJNQJWYKPZ-UHFFFAOYSA-N
MW282.71 g/mol
LogP4.57
Rot. Bonds4

About 4-[2-chloro-4-(trifluoromethoxy)phenyl]but-3-ene-1-thiol

4-[2-chloro-4-(trifluoromethoxy)phenyl]but-3-ene-1-thiol (PubChem CID 170479175) has the molecular formula C11H10ClF3OS and a molecular weight of 282.71 g/mol. Its IUPAC name is 4-[2-chloro-4-(trifluoromethoxy)phenyl]but-3-ene-1-thiol.

Molecular Properties

Compound Name4-[2-chloro-4-(trifluoromethoxy)phenyl]but-3-ene-1-thiol
PubChem CID170479175
Molecular FormulaC11H10ClF3OS
Molecular Weight282.71 g/mol
Exact Mass282.01
IUPAC Name4-[2-chloro-4-(trifluoromethoxy)phenyl]but-3-ene-1-thiol
SMILESFC(F)(F)Oc1ccc(C=CCCS)c(Cl)c1
InChIInChI=1S/C11H10ClF3OS/c12-10-7-9(16-11(13,14)15)5-4-8(10)3-1-2-6-17/h1,3-5,7,17H,2,6H2
InChIKeyQEBIHJNQJWYKPZ-UHFFFAOYSA-N
XLogP4.57
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.71
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[2-chloro-4-(trifluoromethoxy)phenyl]but-3-ene-1-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

3-[2-chloro-4-(trifluoromethoxy)phenyl]prop-2-ene-1-thiol
CID 169456006
3-[2-chloro-4-(trifluoromethoxy)phenyl]prop-2-enyl formate
CID 91093916
3-[2-chloro-4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 169482535
4-[2-fluoro-4-(trifluoromethoxy)phenyl]but-3-en-1-ol
CID 170477398
3-(4-sulfanylbut-1-enyl)-5-(trifluoromethoxy)benzaldehyde
CID 170479239
3-[2-fluoro-5-(trifluoromethoxy)phenyl]prop-2-ene-1-thiol
CID 169456007
3-[2-fluoro-5-(trifluoromethoxy)phenyl]prop-2-en-1-amine
CID 169464324
(E)-6-(2,4-dichlorophenyl)hex-5-ene-1-thiol
CID 10563343
3-[2-amino-4-(trifluoromethoxy)phenyl]prop-2-en-1-ol
CID 169454110
2-chloro-5-(trifluoromethoxy)benzenethiol
CID 170997751
4-(4-ethoxy-2-fluorophenyl)but-3-ene-1-thiol
CID 170478614
4-(4-sulfanylbut-1-enyl)-3-(trifluoromethyl)phenol
CID 170478887

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-(trifluoromethoxy)phenyl]but-3-ene-1-thiol?
The IUPAC name of 4-[2-chloro-4-(trifluoromethoxy)phenyl]but-3-ene-1-thiol (CID 170479175) is 4-[2-chloro-4-(trifluoromethoxy)phenyl]but-3-ene-1-thiol.
What is the SMILES notation for 4-[2-chloro-4-(trifluoromethoxy)phenyl]but-3-ene-1-thiol?
The canonical SMILES for 4-[2-chloro-4-(trifluoromethoxy)phenyl]but-3-ene-1-thiol is FC(F)(F)Oc1ccc(C=CCCS)c(Cl)c1.
What is the InChIKey of 4-[2-chloro-4-(trifluoromethoxy)phenyl]but-3-ene-1-thiol?
The InChIKey is QEBIHJNQJWYKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF3OS/c12-10-7-9(16-11(13,14)15)5-4-8(10)3-1-2-6-17/h1,3-5,7,17H,2,6H2.
What are the key properties of 4-[2-chloro-4-(trifluoromethoxy)phenyl]but-3-ene-1-thiol?
4-[2-chloro-4-(trifluoromethoxy)phenyl]but-3-ene-1-thiol has a molecular weight of 282.71 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-(trifluoromethoxy)phenyl]but-3-ene-1-thiol is sourced from PubChem (CID 170479175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).