3-(3-chloro-5-fluorophenyl)prop-2-ene-1-thiol

C9H8ClFS — CID 169454710

IUPAC3-(3-chloro-5-fluorophenyl)prop-2-ene-1-thiol
SMILESFc1cc(Cl)cc(C=CCS)c1
InChIInChI=1S/C9H8ClFS/c10-8-4-7(2-1-3-12)5-9(11)6-8/h1-2,4-6,12H,3H2
InChIKeyGRQACMBZXOLFPG-UHFFFAOYSA-N
MW202.68 g/mol
LogP3.42
Rot. Bonds2

About 3-(3-chloro-5-fluorophenyl)prop-2-ene-1-thiol

3-(3-chloro-5-fluorophenyl)prop-2-ene-1-thiol (PubChem CID 169454710) has the molecular formula C9H8ClFS and a molecular weight of 202.68 g/mol. Its IUPAC name is 3-(3-chloro-5-fluorophenyl)prop-2-ene-1-thiol.

Molecular Properties

Compound Name3-(3-chloro-5-fluorophenyl)prop-2-ene-1-thiol
PubChem CID169454710
Molecular FormulaC9H8ClFS
Molecular Weight202.68 g/mol
Exact Mass202.00
IUPAC Name3-(3-chloro-5-fluorophenyl)prop-2-ene-1-thiol
SMILESFc1cc(Cl)cc(C=CCS)c1
InChIInChI=1S/C9H8ClFS/c10-8-4-7(2-1-3-12)5-9(11)6-8/h1-2,4-6,12H,3H2
InChIKeyGRQACMBZXOLFPG-UHFFFAOYSA-N
XLogP3.42
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.68
LogP ≤ 53.42
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 3-(3-chloro-5-fluorophenyl)prop-2-ene-1-thiol?
The IUPAC name of 3-(3-chloro-5-fluorophenyl)prop-2-ene-1-thiol (CID 169454710) is 3-(3-chloro-5-fluorophenyl)prop-2-ene-1-thiol.
What is the SMILES notation for 3-(3-chloro-5-fluorophenyl)prop-2-ene-1-thiol?
The canonical SMILES for 3-(3-chloro-5-fluorophenyl)prop-2-ene-1-thiol is Fc1cc(Cl)cc(C=CCS)c1.
What is the InChIKey of 3-(3-chloro-5-fluorophenyl)prop-2-ene-1-thiol?
The InChIKey is GRQACMBZXOLFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClFS/c10-8-4-7(2-1-3-12)5-9(11)6-8/h1-2,4-6,12H,3H2.
What are the key properties of 3-(3-chloro-5-fluorophenyl)prop-2-ene-1-thiol?
3-(3-chloro-5-fluorophenyl)prop-2-ene-1-thiol has a molecular weight of 202.68 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-5-fluorophenyl)prop-2-ene-1-thiol is sourced from PubChem (CID 169454710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).