(Z)-1-(1-benzothiophen-3-yl)-2-fluorobut-2-en-1-one

C12H9FOS — CID 134966713

IUPAC(Z)-1-(1-benzothiophen-3-yl)-2-fluorobut-2-en-1-one
SMILESC/C=C(\F)C(=O)c1csc2ccccc12
InChIInChI=1S/C12H9FOS/c1-2-10(13)12(14)9-7-15-11-6-4-3-5-8(9)11/h2-7H,1H3/b10-2-
InChIKeyQVTGUWDUTCBPPB-SGAXSIHGSA-N
MW220.27 g/mol
LogP3.96
Rot. Bonds2

About (Z)-1-(1-benzothiophen-3-yl)-2-fluorobut-2-en-1-one

(Z)-1-(1-benzothiophen-3-yl)-2-fluorobut-2-en-1-one (PubChem CID 134966713) has the molecular formula C12H9FOS and a molecular weight of 220.27 g/mol. Its IUPAC name is (Z)-1-(1-benzothiophen-3-yl)-2-fluorobut-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(1-benzothiophen-3-yl)-2-fluorobut-2-en-1-one
PubChem CID134966713
Molecular FormulaC12H9FOS
Molecular Weight220.27 g/mol
Exact Mass220.04
IUPAC Name(Z)-1-(1-benzothiophen-3-yl)-2-fluorobut-2-en-1-one
SMILESC/C=C(\F)C(=O)c1csc2ccccc12
InChIInChI=1S/C12H9FOS/c1-2-10(13)12(14)9-7-15-11-6-4-3-5-8(9)11/h2-7H,1H3/b10-2-
InChIKeyQVTGUWDUTCBPPB-SGAXSIHGSA-N
XLogP3.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-1-(1-benzothiophen-3-yl)-2-fluorobut-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

Related Compounds

2-Acetylbenzothiophene
CID 89805
1-Benzothiophene-2-carbaldehyde
CID 736500
Benzo(b)thiophene-5-carboxaldehyde
CID 139097
1-Benzothiophene-3-carbaldehyde
CID 227328
1-(5-Phenylthiophen-2-yl)ethan-1-one
CID 4962481
4,5,6,7-Tetrahydro-4-oxothionaphthene
CID 83418
2-Benzoylthiophene
CID 67262
3-Acetylbenzothiophene
CID 14316
(2E)-3-phenyl-1-(thiophen-2-yl)prop-2-en-1-one
CID 5702653
(2E)-2-[(Thiophen-2-YL)methylidene]-2,3-dihydro-1H-inden-1-one
CID 2305465
2-Acetyldibenzothiophene
CID 312027
2-(Benzo(b)thien-2-oyl)benzo(b)thiophene
CID 5330534

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(1-benzothiophen-3-yl)-2-fluorobut-2-en-1-one?
The IUPAC name of (Z)-1-(1-benzothiophen-3-yl)-2-fluorobut-2-en-1-one (CID 134966713) is (Z)-1-(1-benzothiophen-3-yl)-2-fluorobut-2-en-1-one.
What is the SMILES notation for (Z)-1-(1-benzothiophen-3-yl)-2-fluorobut-2-en-1-one?
The canonical SMILES for (Z)-1-(1-benzothiophen-3-yl)-2-fluorobut-2-en-1-one is C/C=C(\F)C(=O)c1csc2ccccc12.
What is the InChIKey of (Z)-1-(1-benzothiophen-3-yl)-2-fluorobut-2-en-1-one?
The InChIKey is QVTGUWDUTCBPPB-SGAXSIHGSA-N. The full InChI is InChI=1S/C12H9FOS/c1-2-10(13)12(14)9-7-15-11-6-4-3-5-8(9)11/h2-7H,1H3/b10-2-.
What are the key properties of (Z)-1-(1-benzothiophen-3-yl)-2-fluorobut-2-en-1-one?
(Z)-1-(1-benzothiophen-3-yl)-2-fluorobut-2-en-1-one has a molecular weight of 220.27 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(1-benzothiophen-3-yl)-2-fluorobut-2-en-1-one is sourced from PubChem (CID 134966713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).