1-(1-benzothiophen-3-yl)-2,2,4,4,4-pentafluoro-3,3-dihydroxybutan-1-one

C12H7F5O3S — CID 56649919

IUPAC1-(1-benzothiophen-3-yl)-2,2,4,4,4-pentafluoro-3,3-dihydroxybutan-1-one
SMILESO=C(c1csc2ccccc12)C(F)(F)C(O)(O)C(F)(F)F
InChIInChI=1S/C12H7F5O3S/c13-10(14,11(19,20)12(15,16)17)9(18)7-5-21-8-4-2-1-3-6(7)8/h1-5,19-20H
InChIKeyUHKXGTAWMPDXOD-UHFFFAOYSA-N
MW326.24 g/mol
LogP2.96
Rot. Bonds3

About 1-(1-benzothiophen-3-yl)-2,2,4,4,4-pentafluoro-3,3-dihydroxybutan-1-one

1-(1-benzothiophen-3-yl)-2,2,4,4,4-pentafluoro-3,3-dihydroxybutan-1-one (PubChem CID 56649919) has the molecular formula C12H7F5O3S and a molecular weight of 326.24 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-2,2,4,4,4-pentafluoro-3,3-dihydroxybutan-1-one.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-2,2,4,4,4-pentafluoro-3,3-dihydroxybutan-1-one
PubChem CID56649919
Molecular FormulaC12H7F5O3S
Molecular Weight326.24 g/mol
Exact Mass326.00
IUPAC Name1-(1-benzothiophen-3-yl)-2,2,4,4,4-pentafluoro-3,3-dihydroxybutan-1-one
SMILESO=C(c1csc2ccccc12)C(F)(F)C(O)(O)C(F)(F)F
InChIInChI=1S/C12H7F5O3S/c13-10(14,11(19,20)12(15,16)17)9(18)7-5-21-8-4-2-1-3-6(7)8/h1-5,19-20H
InChIKeyUHKXGTAWMPDXOD-UHFFFAOYSA-N
XLogP2.96
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.24
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)-2,2,4,4,4-pentafluoro-3,3-dihydroxybutan-1-one?
The IUPAC name of 1-(1-benzothiophen-3-yl)-2,2,4,4,4-pentafluoro-3,3-dihydroxybutan-1-one (CID 56649919) is 1-(1-benzothiophen-3-yl)-2,2,4,4,4-pentafluoro-3,3-dihydroxybutan-1-one.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-2,2,4,4,4-pentafluoro-3,3-dihydroxybutan-1-one?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-2,2,4,4,4-pentafluoro-3,3-dihydroxybutan-1-one is O=C(c1csc2ccccc12)C(F)(F)C(O)(O)C(F)(F)F.
What is the InChIKey of 1-(1-benzothiophen-3-yl)-2,2,4,4,4-pentafluoro-3,3-dihydroxybutan-1-one?
The InChIKey is UHKXGTAWMPDXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F5O3S/c13-10(14,11(19,20)12(15,16)17)9(18)7-5-21-8-4-2-1-3-6(7)8/h1-5,19-20H.
What are the key properties of 1-(1-benzothiophen-3-yl)-2,2,4,4,4-pentafluoro-3,3-dihydroxybutan-1-one?
1-(1-benzothiophen-3-yl)-2,2,4,4,4-pentafluoro-3,3-dihydroxybutan-1-one has a molecular weight of 326.24 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-yl)-2,2,4,4,4-pentafluoro-3,3-dihydroxybutan-1-one is sourced from PubChem (CID 56649919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).