2,3,4-trihydroxy-5-thiophen-2-ylcyclohepta-2,4,6-trien-1-one

C11H8O4S — CID 10513960

IUPAC2,3,4-trihydroxy-5-thiophen-2-ylcyclohepta-2,4,6-trien-1-one
SMILESO=c1ccc(-c2cccs2)c(O)c(O)c1O
InChIInChI=1S/C11H8O4S/c12-7-4-3-6(8-2-1-5-16-8)9(13)11(15)10(7)14/h1-5H,(H3,12,13,14,15)
InChIKeyOFKGHRLPWUYTRZ-UHFFFAOYSA-N
MW236.25 g/mol
LogP1.89
Rot. Bonds1

About 2,3,4-trihydroxy-5-thiophen-2-ylcyclohepta-2,4,6-trien-1-one

2,3,4-trihydroxy-5-thiophen-2-ylcyclohepta-2,4,6-trien-1-one (PubChem CID 10513960) has the molecular formula C11H8O4S and a molecular weight of 236.25 g/mol. Its IUPAC name is 2,3,4-trihydroxy-5-thiophen-2-ylcyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2,3,4-trihydroxy-5-thiophen-2-ylcyclohepta-2,4,6-trien-1-one
PubChem CID10513960
Molecular FormulaC11H8O4S
Molecular Weight236.25 g/mol
Exact Mass236.01
IUPAC Name2,3,4-trihydroxy-5-thiophen-2-ylcyclohepta-2,4,6-trien-1-one
SMILESO=c1ccc(-c2cccs2)c(O)c(O)c1O
InChIInChI=1S/C11H8O4S/c12-7-4-3-6(8-2-1-5-16-8)9(13)11(15)10(7)14/h1-5H,(H3,12,13,14,15)
InChIKeyOFKGHRLPWUYTRZ-UHFFFAOYSA-N
XLogP1.89
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,3,4-trihydroxy-5-thiophen-2-ylcyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2,3,4-trihydroxy-5-thiophen-2-ylcyclohepta-2,4,6-trien-1-one (CID 10513960) is 2,3,4-trihydroxy-5-thiophen-2-ylcyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2,3,4-trihydroxy-5-thiophen-2-ylcyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2,3,4-trihydroxy-5-thiophen-2-ylcyclohepta-2,4,6-trien-1-one is O=c1ccc(-c2cccs2)c(O)c(O)c1O.
What is the InChIKey of 2,3,4-trihydroxy-5-thiophen-2-ylcyclohepta-2,4,6-trien-1-one?
The InChIKey is OFKGHRLPWUYTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O4S/c12-7-4-3-6(8-2-1-5-16-8)9(13)11(15)10(7)14/h1-5H,(H3,12,13,14,15).
What are the key properties of 2,3,4-trihydroxy-5-thiophen-2-ylcyclohepta-2,4,6-trien-1-one?
2,3,4-trihydroxy-5-thiophen-2-ylcyclohepta-2,4,6-trien-1-one has a molecular weight of 236.25 g/mol, XLogP of 1.89, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trihydroxy-5-thiophen-2-ylcyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 10513960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).