2,2-dihydroxy-1-thiophen-2-ylethanone

C6H6O3S — CID 5118146

IUPAC2,2-dihydroxy-1-thiophen-2-ylethanone
SMILESO=C(c1cccs1)C(O)O
InChIInChI=1S/C6H6O3S/c7-5(6(8)9)4-2-1-3-10-4/h1-3,6,8-9H
InChIKeyQWJMABWHVYMFFF-UHFFFAOYSA-N
MW158.18 g/mol
LogP0.24
Rot. Bonds2

About 2,2-dihydroxy-1-thiophen-2-ylethanone

2,2-dihydroxy-1-thiophen-2-ylethanone (PubChem CID 5118146) has the molecular formula C6H6O3S and a molecular weight of 158.18 g/mol. Its IUPAC name is 2,2-dihydroxy-1-thiophen-2-ylethanone.

Molecular Properties

Compound Name2,2-dihydroxy-1-thiophen-2-ylethanone
PubChem CID5118146
Molecular FormulaC6H6O3S
Molecular Weight158.18 g/mol
Exact Mass158.00
IUPAC Name2,2-dihydroxy-1-thiophen-2-ylethanone
SMILESO=C(c1cccs1)C(O)O
InChIInChI=1S/C6H6O3S/c7-5(6(8)9)4-2-1-3-10-4/h1-3,6,8-9H
InChIKeyQWJMABWHVYMFFF-UHFFFAOYSA-N
XLogP0.24
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.18
LogP ≤ 50.24
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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Related Compounds

2-Thiopheneglyoxylic acid
CID 77694
Ethyl 2-thiopheneglyoxylate
CID 77693
(2S)-2-hydroxy-1-thiophen-2-ylpropan-1-one
CID 10197802
2-Hydroxy-1-(thiophen-2-yl)propan-1-one
CID 15048019
4-Hydroxy-1-(2-thienyl)-1-pentanone
CID 154562
1-Butanone, 4-hydroxy-1-(2-thienyl)-
CID 10654724
Methyl alpha-oxo-2-thiopheneacetate
CID 11217486
2-Thenoylmethyl acetate
CID 13795100
2-Hydroxy-2-methyl-1-thiophen-2-ylpropan-1-one
CID 14977727
Ethanone, 2-hydroxy-1-(2-thienyl)-
CID 15584261
2-Thyl-1-hexanol
CID 129736775
1-(2-Thienyl)-3,3,3-trifluoro-2-hydroxy-1-propanone
CID 10774790

Frequently Asked Questions

What is the IUPAC name of 2,2-dihydroxy-1-thiophen-2-ylethanone?
The IUPAC name of 2,2-dihydroxy-1-thiophen-2-ylethanone (CID 5118146) is 2,2-dihydroxy-1-thiophen-2-ylethanone.
What is the SMILES notation for 2,2-dihydroxy-1-thiophen-2-ylethanone?
The canonical SMILES for 2,2-dihydroxy-1-thiophen-2-ylethanone is O=C(c1cccs1)C(O)O.
What is the InChIKey of 2,2-dihydroxy-1-thiophen-2-ylethanone?
The InChIKey is QWJMABWHVYMFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O3S/c7-5(6(8)9)4-2-1-3-10-4/h1-3,6,8-9H.
What are the key properties of 2,2-dihydroxy-1-thiophen-2-ylethanone?
2,2-dihydroxy-1-thiophen-2-ylethanone has a molecular weight of 158.18 g/mol, XLogP of 0.24, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dihydroxy-1-thiophen-2-ylethanone is sourced from PubChem (CID 5118146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).