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

C11H8OS — CID 142643105

IUPAC2-thiophen-2-ylcyclohepta-2,4,6-trien-1-one
SMILESO=c1cccccc1-c1cccs1
InChIInChI=1S/C11H8OS/c12-10-6-3-1-2-5-9(10)11-7-4-8-13-11/h1-8H
InChIKeyDCIZNWSTGYXVGA-UHFFFAOYSA-N
MW188.25 g/mol
LogP2.78
Rot. Bonds1

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

2-thiophen-2-ylcyclohepta-2,4,6-trien-1-one (PubChem CID 142643105) has the molecular formula C11H8OS and a molecular weight of 188.25 g/mol. Its IUPAC name is 2-thiophen-2-ylcyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-thiophen-2-ylcyclohepta-2,4,6-trien-1-one
PubChem CID142643105
Molecular FormulaC11H8OS
Molecular Weight188.25 g/mol
Exact Mass188.03
IUPAC Name2-thiophen-2-ylcyclohepta-2,4,6-trien-1-one
SMILESO=c1cccccc1-c1cccs1
InChIInChI=1S/C11H8OS/c12-10-6-3-1-2-5-9(10)11-7-4-8-13-11/h1-8H
InChIKeyDCIZNWSTGYXVGA-UHFFFAOYSA-N
XLogP2.78
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-thiophen-2-ylcyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-thiophen-2-ylcyclohepta-2,4,6-trien-1-one (CID 142643105) is 2-thiophen-2-ylcyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-thiophen-2-ylcyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-thiophen-2-ylcyclohepta-2,4,6-trien-1-one is O=c1cccccc1-c1cccs1.
What is the InChIKey of 2-thiophen-2-ylcyclohepta-2,4,6-trien-1-one?
The InChIKey is DCIZNWSTGYXVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8OS/c12-10-6-3-1-2-5-9(10)11-7-4-8-13-11/h1-8H.
What are the key properties of 2-thiophen-2-ylcyclohepta-2,4,6-trien-1-one?
2-thiophen-2-ylcyclohepta-2,4,6-trien-1-one has a molecular weight of 188.25 g/mol, XLogP of 2.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thiophen-2-ylcyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 142643105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).