1-(4-fluorophenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one

C11H11FOS2 — CID 2807895

IUPAC1-(4-fluorophenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one
SMILESCSC(=CC(=O)c1ccc(F)cc1)SC
InChIInChI=1S/C11H11FOS2/c1-14-11(15-2)7-10(13)8-3-5-9(12)6-4-8/h3-7H,1-2H3
InChIKeyWSHCMRXFHOORNG-UHFFFAOYSA-N
MW242.34 g/mol
LogP3.58
Rot. Bonds4

About 1-(4-fluorophenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one

1-(4-fluorophenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one (PubChem CID 2807895) has the molecular formula C11H11FOS2 and a molecular weight of 242.34 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one
PubChem CID2807895
Molecular FormulaC11H11FOS2
Molecular Weight242.34 g/mol
Exact Mass242.02
IUPAC Name1-(4-fluorophenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one
SMILESCSC(=CC(=O)c1ccc(F)cc1)SC
InChIInChI=1S/C11H11FOS2/c1-14-11(15-2)7-10(13)8-3-5-9(12)6-4-8/h3-7H,1-2H3
InChIKeyWSHCMRXFHOORNG-UHFFFAOYSA-N
XLogP3.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-(4-fluorophenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one?
The IUPAC name of 1-(4-fluorophenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one (CID 2807895) is 1-(4-fluorophenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one.
What is the SMILES notation for 1-(4-fluorophenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one?
The canonical SMILES for 1-(4-fluorophenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one is CSC(=CC(=O)c1ccc(F)cc1)SC.
What is the InChIKey of 1-(4-fluorophenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one?
The InChIKey is WSHCMRXFHOORNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FOS2/c1-14-11(15-2)7-10(13)8-3-5-9(12)6-4-8/h3-7H,1-2H3.
What are the key properties of 1-(4-fluorophenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one?
1-(4-fluorophenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one has a molecular weight of 242.34 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one is sourced from PubChem (CID 2807895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).