3-[(3-fluorophenyl)methylidene]thian-4-one

C12H11FOS — CID 131874625

IUPAC3-[(3-fluorophenyl)methylidene]thian-4-one
SMILESO=C1CCSCC1=Cc1cccc(F)c1
InChIInChI=1S/C12H11FOS/c13-11-3-1-2-9(7-11)6-10-8-15-5-4-12(10)14/h1-3,6-7H,4-5,8H2
InChIKeyKTERRAJKCRSRPQ-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.92
Rot. Bonds1

About 3-[(3-fluorophenyl)methylidene]thian-4-one

3-[(3-fluorophenyl)methylidene]thian-4-one (PubChem CID 131874625) has the molecular formula C12H11FOS and a molecular weight of 222.28 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)methylidene]thian-4-one.

Molecular Properties

Compound Name3-[(3-fluorophenyl)methylidene]thian-4-one
PubChem CID131874625
Molecular FormulaC12H11FOS
Molecular Weight222.28 g/mol
Exact Mass222.05
IUPAC Name3-[(3-fluorophenyl)methylidene]thian-4-one
SMILESO=C1CCSCC1=Cc1cccc(F)c1
InChIInChI=1S/C12H11FOS/c13-11-3-1-2-9(7-11)6-10-8-15-5-4-12(10)14/h1-3,6-7H,4-5,8H2
InChIKeyKTERRAJKCRSRPQ-UHFFFAOYSA-N
XLogP2.92
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-3-[(3-nitrophenyl)methylidene]thian-4-one
CID 125477344
(2E)-2-[(3-fluorophenyl)methylidene]cycloheptan-1-one
CID 5469550
3-[(3-fluorophenyl)methylidene]oxolane-2,5-dione
CID 123467894
(6E)-6-[(3-fluorophenyl)methylidene]-8,9-dihydro-7H-benzo[7]annulen-5-one
CID 5469394
(3E)-1-benzyl-3-[(3-fluorophenyl)methylidene]piperidin-4-one
CID 110538840
(3Z,5E)-3,5-bis[(3-fluorophenyl)methylidene]-1-methylpiperidin-4-one
CID 8833143
(2E)-2-[(3-fluorophenyl)methylidene]-5-imidazolidin-2-ylidenecyclopentan-1-one
CID 102535378
(3E)-3-[(3-fluorophenyl)methylidene]-1-methylpyrrolidine-2,5-dione
CID 110458075
(2E)-2-[(3-fluorophenyl)methylidene]-5-hydroxy-3H-inden-1-one
CID 134149885
(2E,6E)-4-tert-butyl-2,6-bis[(3-fluorophenyl)methylidene]cyclohexan-1-one
CID 6283777
(3E,5E)-3,5-bis[(3-bromophenyl)methylidene]thian-4-one
CID 92857916
4-[(3-fluorophenyl)methylidene]oxane
CID 165450645

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenyl)methylidene]thian-4-one?
The IUPAC name of 3-[(3-fluorophenyl)methylidene]thian-4-one (CID 131874625) is 3-[(3-fluorophenyl)methylidene]thian-4-one.
What is the SMILES notation for 3-[(3-fluorophenyl)methylidene]thian-4-one?
The canonical SMILES for 3-[(3-fluorophenyl)methylidene]thian-4-one is O=C1CCSCC1=Cc1cccc(F)c1.
What is the InChIKey of 3-[(3-fluorophenyl)methylidene]thian-4-one?
The InChIKey is KTERRAJKCRSRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FOS/c13-11-3-1-2-9(7-11)6-10-8-15-5-4-12(10)14/h1-3,6-7H,4-5,8H2.
What are the key properties of 3-[(3-fluorophenyl)methylidene]thian-4-one?
3-[(3-fluorophenyl)methylidene]thian-4-one has a molecular weight of 222.28 g/mol, XLogP of 2.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)methylidene]thian-4-one is sourced from PubChem (CID 131874625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).