[2-fluoro-4-[4-(2-methylprop-2-enoylsulfanyl)phenyl]phenyl] 2-methylprop-2-enoate

C20H17FO3S — CID 130373866

IUPAC[2-fluoro-4-[4-(2-methylprop-2-enoylsulfanyl)phenyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(SC(=O)C(=C)C)cc2)cc1F
InChIInChI=1S/C20H17FO3S/c1-12(2)19(22)24-18-10-7-15(11-17(18)21)14-5-8-16(9-6-14)25-20(23)13(3)4/h5-11H,1,3H2,2,4H3
InChIKeyYUWIQSJHPRFRGN-UHFFFAOYSA-N
MW356.42 g/mol
LogP5.17
Rot. Bonds5

About [2-fluoro-4-[4-(2-methylprop-2-enoylsulfanyl)phenyl]phenyl] 2-methylprop-2-enoate

[2-fluoro-4-[4-(2-methylprop-2-enoylsulfanyl)phenyl]phenyl] 2-methylprop-2-enoate (PubChem CID 130373866) has the molecular formula C20H17FO3S and a molecular weight of 356.42 g/mol. Its IUPAC name is [2-fluoro-4-[4-(2-methylprop-2-enoylsulfanyl)phenyl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-fluoro-4-[4-(2-methylprop-2-enoylsulfanyl)phenyl]phenyl] 2-methylprop-2-enoate
PubChem CID130373866
Molecular FormulaC20H17FO3S
Molecular Weight356.42 g/mol
Exact Mass356.09
IUPAC Name[2-fluoro-4-[4-(2-methylprop-2-enoylsulfanyl)phenyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(SC(=O)C(=C)C)cc2)cc1F
InChIInChI=1S/C20H17FO3S/c1-12(2)19(22)24-18-10-7-15(11-17(18)21)14-5-8-16(9-6-14)25-20(23)13(3)4/h5-11H,1,3H2,2,4H3
InChIKeyYUWIQSJHPRFRGN-UHFFFAOYSA-N
XLogP5.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.42
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-[4-(2-methylprop-2-enoylsulfanyl)phenyl]phenyl] 2-methylprop-2-enoate?
The IUPAC name of [2-fluoro-4-[4-(2-methylprop-2-enoylsulfanyl)phenyl]phenyl] 2-methylprop-2-enoate (CID 130373866) is [2-fluoro-4-[4-(2-methylprop-2-enoylsulfanyl)phenyl]phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-fluoro-4-[4-(2-methylprop-2-enoylsulfanyl)phenyl]phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-fluoro-4-[4-(2-methylprop-2-enoylsulfanyl)phenyl]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(-c2ccc(SC(=O)C(=C)C)cc2)cc1F.
What is the InChIKey of [2-fluoro-4-[4-(2-methylprop-2-enoylsulfanyl)phenyl]phenyl] 2-methylprop-2-enoate?
The InChIKey is YUWIQSJHPRFRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FO3S/c1-12(2)19(22)24-18-10-7-15(11-17(18)21)14-5-8-16(9-6-14)25-20(23)13(3)4/h5-11H,1,3H2,2,4H3.
What are the key properties of [2-fluoro-4-[4-(2-methylprop-2-enoylsulfanyl)phenyl]phenyl] 2-methylprop-2-enoate?
[2-fluoro-4-[4-(2-methylprop-2-enoylsulfanyl)phenyl]phenyl] 2-methylprop-2-enoate has a molecular weight of 356.42 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-[4-(2-methylprop-2-enoylsulfanyl)phenyl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 130373866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).