(3Z,5Z)-3,5-bis[(2-fluorophenyl)methylidene]-1,1-dioxothian-4-one

C19H14F2O3S — CID 118707690

IUPAC(3Z,5Z)-3,5-bis[(2-fluorophenyl)methylidene]-1,1-dioxothian-4-one
SMILESO=C1/C(=C/c2ccccc2F)CS(=O)(=O)C/C1=C\c1ccccc1F
InChIInChI=1S/C19H14F2O3S/c20-17-7-3-1-5-13(17)9-15-11-25(23,24)12-16(19(15)22)10-14-6-2-4-8-18(14)21/h1-10H,11-12H2/b15-9+,16-10+
InChIKeyJGJGOMFFVHZJMR-KAVGSWPWSA-N
MW360.38 g/mol
LogP3.43
Rot. Bonds2

About (3Z,5Z)-3,5-bis[(2-fluorophenyl)methylidene]-1,1-dioxothian-4-one

(3Z,5Z)-3,5-bis[(2-fluorophenyl)methylidene]-1,1-dioxothian-4-one (PubChem CID 118707690) has the molecular formula C19H14F2O3S and a molecular weight of 360.38 g/mol. Its IUPAC name is (3Z,5Z)-3,5-bis[(2-fluorophenyl)methylidene]-1,1-dioxothian-4-one.

Molecular Properties

Compound Name(3Z,5Z)-3,5-bis[(2-fluorophenyl)methylidene]-1,1-dioxothian-4-one
PubChem CID118707690
Molecular FormulaC19H14F2O3S
Molecular Weight360.38 g/mol
Exact Mass360.06
IUPAC Name(3Z,5Z)-3,5-bis[(2-fluorophenyl)methylidene]-1,1-dioxothian-4-one
SMILESO=C1/C(=C/c2ccccc2F)CS(=O)(=O)C/C1=C\c1ccccc1F
InChIInChI=1S/C19H14F2O3S/c20-17-7-3-1-5-13(17)9-15-11-25(23,24)12-16(19(15)22)10-14-6-2-4-8-18(14)21/h1-10H,11-12H2/b15-9+,16-10+
InChIKeyJGJGOMFFVHZJMR-KAVGSWPWSA-N
XLogP3.43
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-3,5-bis[(2-fluorophenyl)methylidene]-1,1-dioxothian-4-one?
The IUPAC name of (3Z,5Z)-3,5-bis[(2-fluorophenyl)methylidene]-1,1-dioxothian-4-one (CID 118707690) is (3Z,5Z)-3,5-bis[(2-fluorophenyl)methylidene]-1,1-dioxothian-4-one.
What is the SMILES notation for (3Z,5Z)-3,5-bis[(2-fluorophenyl)methylidene]-1,1-dioxothian-4-one?
The canonical SMILES for (3Z,5Z)-3,5-bis[(2-fluorophenyl)methylidene]-1,1-dioxothian-4-one is O=C1/C(=C/c2ccccc2F)CS(=O)(=O)C/C1=C\c1ccccc1F.
What is the InChIKey of (3Z,5Z)-3,5-bis[(2-fluorophenyl)methylidene]-1,1-dioxothian-4-one?
The InChIKey is JGJGOMFFVHZJMR-KAVGSWPWSA-N. The full InChI is InChI=1S/C19H14F2O3S/c20-17-7-3-1-5-13(17)9-15-11-25(23,24)12-16(19(15)22)10-14-6-2-4-8-18(14)21/h1-10H,11-12H2/b15-9+,16-10+.
What are the key properties of (3Z,5Z)-3,5-bis[(2-fluorophenyl)methylidene]-1,1-dioxothian-4-one?
(3Z,5Z)-3,5-bis[(2-fluorophenyl)methylidene]-1,1-dioxothian-4-one has a molecular weight of 360.38 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-3,5-bis[(2-fluorophenyl)methylidene]-1,1-dioxothian-4-one is sourced from PubChem (CID 118707690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).