1-(1-benzothiophen-3-yl)-2,2-difluoro-3-hydroxypropan-1-one

C11H8F2O2S — CID 169243408

IUPAC1-(1-benzothiophen-3-yl)-2,2-difluoro-3-hydroxypropan-1-one
SMILESO=C(c1csc2ccccc12)C(F)(F)CO
InChIInChI=1S/C11H8F2O2S/c12-11(13,6-14)10(15)8-5-16-9-4-2-1-3-7(8)9/h1-5,14H,6H2
InChIKeyYYYDHNAUOKATHA-UHFFFAOYSA-N
MW242.25 g/mol
LogP2.71
Rot. Bonds3

About 1-(1-benzothiophen-3-yl)-2,2-difluoro-3-hydroxypropan-1-one

1-(1-benzothiophen-3-yl)-2,2-difluoro-3-hydroxypropan-1-one (PubChem CID 169243408) has the molecular formula C11H8F2O2S and a molecular weight of 242.25 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-2,2-difluoro-3-hydroxypropan-1-one.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-2,2-difluoro-3-hydroxypropan-1-one
PubChem CID169243408
Molecular FormulaC11H8F2O2S
Molecular Weight242.25 g/mol
Exact Mass242.02
IUPAC Name1-(1-benzothiophen-3-yl)-2,2-difluoro-3-hydroxypropan-1-one
SMILESO=C(c1csc2ccccc12)C(F)(F)CO
InChIInChI=1S/C11H8F2O2S/c12-11(13,6-14)10(15)8-5-16-9-4-2-1-3-7(8)9/h1-5,14H,6H2
InChIKeyYYYDHNAUOKATHA-UHFFFAOYSA-N
XLogP2.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.25
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(1-benzothiophen-3-yl)-2,2-difluoro-3-hydroxypropan-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

4,4,4-Trifluoro-3-hydroxy-3-phenyl-1-thiophen-2-ylbutan-1-one
CID 2832877
3-Thianaphthenoyltrifluoroacetone
CID 96570
1-[4-[2-(2-Hydroxyethyl)-1-benzothiophen-3-yl]phenyl]ethanone
CID 53301501
1-Benzothien-3-yl(oxo)acetaldehyde
CID 5272215
4-(1-Benzothiophen-3-yl)-4-oxobutanoic acid
CID 12766102
1-(1-Benzothiophen-3-yl)-2,2,2-trifluoroethan-1-one
CID 12627324
1-(1-Benzothiophen-3-yl)-2,2-difluoroethan-1-one
CID 103513579
1-(1-Benzothiophen-2-yl)-4,4,4-trifluorobutane-1,3-dione
CID 255173
4-(Benzothiophen-3-yl)-2,4-dioxo-butanoic acid
CID 510857
(Z)-1-(1-benzothiophen-3-yl)-2-fluorobut-2-en-1-one
CID 134966713
2,2-Difluoro-3-hydroxy-3-phenyl-1-thiophen-2-ylpropan-1-one
CID 164672072
S-(trifluoromethyl) 1-benzothiophene-3-carbothioate
CID 176438295

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)-2,2-difluoro-3-hydroxypropan-1-one?
The IUPAC name of 1-(1-benzothiophen-3-yl)-2,2-difluoro-3-hydroxypropan-1-one (CID 169243408) is 1-(1-benzothiophen-3-yl)-2,2-difluoro-3-hydroxypropan-1-one.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-2,2-difluoro-3-hydroxypropan-1-one?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-2,2-difluoro-3-hydroxypropan-1-one is O=C(c1csc2ccccc12)C(F)(F)CO.
What is the InChIKey of 1-(1-benzothiophen-3-yl)-2,2-difluoro-3-hydroxypropan-1-one?
The InChIKey is YYYDHNAUOKATHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F2O2S/c12-11(13,6-14)10(15)8-5-16-9-4-2-1-3-7(8)9/h1-5,14H,6H2.
What are the key properties of 1-(1-benzothiophen-3-yl)-2,2-difluoro-3-hydroxypropan-1-one?
1-(1-benzothiophen-3-yl)-2,2-difluoro-3-hydroxypropan-1-one has a molecular weight of 242.25 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-yl)-2,2-difluoro-3-hydroxypropan-1-one is sourced from PubChem (CID 169243408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).