4-(2-chloro-3-fluorophenyl)but-3-ene-1-thiol

C10H10ClFS — CID 170477865

IUPAC4-(2-chloro-3-fluorophenyl)but-3-ene-1-thiol
SMILESFc1cccc(C=CCCS)c1Cl
InChIInChI=1S/C10H10ClFS/c11-10-8(4-1-2-7-13)5-3-6-9(10)12/h1,3-6,13H,2,7H2
InChIKeyGLPKCWKKYIMKCW-UHFFFAOYSA-N
MW216.71 g/mol
LogP3.81
Rot. Bonds3

About 4-(2-chloro-3-fluorophenyl)but-3-ene-1-thiol

4-(2-chloro-3-fluorophenyl)but-3-ene-1-thiol (PubChem CID 170477865) has the molecular formula C10H10ClFS and a molecular weight of 216.71 g/mol. Its IUPAC name is 4-(2-chloro-3-fluorophenyl)but-3-ene-1-thiol.

Molecular Properties

Compound Name4-(2-chloro-3-fluorophenyl)but-3-ene-1-thiol
PubChem CID170477865
Molecular FormulaC10H10ClFS
Molecular Weight216.71 g/mol
Exact Mass216.02
IUPAC Name4-(2-chloro-3-fluorophenyl)but-3-ene-1-thiol
SMILESFc1cccc(C=CCCS)c1Cl
InChIInChI=1S/C10H10ClFS/c11-10-8(4-1-2-7-13)5-3-6-9(10)12/h1,3-6,13H,2,7H2
InChIKeyGLPKCWKKYIMKCW-UHFFFAOYSA-N
XLogP3.81
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.71
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-3-fluorophenyl)but-3-ene-1-thiol?
The IUPAC name of 4-(2-chloro-3-fluorophenyl)but-3-ene-1-thiol (CID 170477865) is 4-(2-chloro-3-fluorophenyl)but-3-ene-1-thiol.
What is the SMILES notation for 4-(2-chloro-3-fluorophenyl)but-3-ene-1-thiol?
The canonical SMILES for 4-(2-chloro-3-fluorophenyl)but-3-ene-1-thiol is Fc1cccc(C=CCCS)c1Cl.
What is the InChIKey of 4-(2-chloro-3-fluorophenyl)but-3-ene-1-thiol?
The InChIKey is GLPKCWKKYIMKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClFS/c11-10-8(4-1-2-7-13)5-3-6-9(10)12/h1,3-6,13H,2,7H2.
What are the key properties of 4-(2-chloro-3-fluorophenyl)but-3-ene-1-thiol?
4-(2-chloro-3-fluorophenyl)but-3-ene-1-thiol has a molecular weight of 216.71 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-3-fluorophenyl)but-3-ene-1-thiol is sourced from PubChem (CID 170477865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).