2-hydroxy-5-thiophen-2-ylcyclohepta-2,4,6-trien-1-one

C11H8O2S — CID 102462555

IUPAC2-hydroxy-5-thiophen-2-ylcyclohepta-2,4,6-trien-1-one
SMILESO=c1ccc(-c2cccs2)ccc1O
InChIInChI=1S/C11H8O2S/c12-9-5-3-8(4-6-10(9)13)11-2-1-7-14-11/h1-7H,(H,12,13)
InChIKeyXOHSIOWQIZSTKV-UHFFFAOYSA-N
MW204.25 g/mol
LogP2.48
Rot. Bonds1

About 2-hydroxy-5-thiophen-2-ylcyclohepta-2,4,6-trien-1-one

2-hydroxy-5-thiophen-2-ylcyclohepta-2,4,6-trien-1-one (PubChem CID 102462555) has the molecular formula C11H8O2S and a molecular weight of 204.25 g/mol. Its IUPAC name is 2-hydroxy-5-thiophen-2-ylcyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-hydroxy-5-thiophen-2-ylcyclohepta-2,4,6-trien-1-one
PubChem CID102462555
Molecular FormulaC11H8O2S
Molecular Weight204.25 g/mol
Exact Mass204.02
IUPAC Name2-hydroxy-5-thiophen-2-ylcyclohepta-2,4,6-trien-1-one
SMILESO=c1ccc(-c2cccs2)ccc1O
InChIInChI=1S/C11H8O2S/c12-9-5-3-8(4-6-10(9)13)11-2-1-7-14-11/h1-7H,(H,12,13)
InChIKeyXOHSIOWQIZSTKV-UHFFFAOYSA-N
XLogP2.48
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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molecular hydrogen;(4-thiophen-2-ylphenyl)boronic acid
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2-[3-(3,5-dithiophen-2-ylphenyl)-5-thiophen-2-ylphenyl]thiophene
CID 25194793
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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-thiophen-2-ylcyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-hydroxy-5-thiophen-2-ylcyclohepta-2,4,6-trien-1-one (CID 102462555) is 2-hydroxy-5-thiophen-2-ylcyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-hydroxy-5-thiophen-2-ylcyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-hydroxy-5-thiophen-2-ylcyclohepta-2,4,6-trien-1-one is O=c1ccc(-c2cccs2)ccc1O.
What is the InChIKey of 2-hydroxy-5-thiophen-2-ylcyclohepta-2,4,6-trien-1-one?
The InChIKey is XOHSIOWQIZSTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O2S/c12-9-5-3-8(4-6-10(9)13)11-2-1-7-14-11/h1-7H,(H,12,13).
What are the key properties of 2-hydroxy-5-thiophen-2-ylcyclohepta-2,4,6-trien-1-one?
2-hydroxy-5-thiophen-2-ylcyclohepta-2,4,6-trien-1-one has a molecular weight of 204.25 g/mol, XLogP of 2.48, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-thiophen-2-ylcyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 102462555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).