cyclohepta[e][1]benzothiol-4-one

C13H8OS — CID 154183474

IUPACcyclohepta[e][1]benzothiol-4-one
SMILESO=c1cc2cccccc-2c2ccsc12
InChIInChI=1S/C13H8OS/c14-12-8-9-4-2-1-3-5-10(9)11-6-7-15-13(11)12/h1-8H
InChIKeyGJYHOYAPCGHYBS-UHFFFAOYSA-N
MW212.27 g/mol
LogP3.37
Rot. Bonds

About cyclohepta[e][1]benzothiol-4-one

cyclohepta[e][1]benzothiol-4-one (PubChem CID 154183474) has the molecular formula C13H8OS and a molecular weight of 212.27 g/mol. Its IUPAC name is cyclohepta[e][1]benzothiol-4-one.

Molecular Properties

Compound Namecyclohepta[e][1]benzothiol-4-one
PubChem CID154183474
Molecular FormulaC13H8OS
Molecular Weight212.27 g/mol
Exact Mass212.03
IUPAC Namecyclohepta[e][1]benzothiol-4-one
SMILESO=c1cc2cccccc-2c2ccsc12
InChIInChI=1S/C13H8OS/c14-12-8-9-4-2-1-3-5-10(9)11-6-7-15-13(11)12/h1-8H
InChIKeyGJYHOYAPCGHYBS-UHFFFAOYSA-N
XLogP3.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze cyclohepta[e][1]benzothiol-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

azuleno[1,2-b]thiophene
CID 5257479
4,5-diphenylthieno[3,2-g][1]benzothiole
CID 68617982
2,2,2-trifluoro-1-(7-hydroxy-4-phenyl-1-benzothiophen-6-yl)ethanone
CID 11702528
5-phenylthieno[3,2-e][1]benzothiol-4-ol
CID 102205778
8-(1-benzothiophen-7-yl)-2,3-diphenyl-6H-1,6-naphthyridin-5-one
CID 173038202
2-thiophen-2-ylcyclohepta-2,4,6-trien-1-one
CID 142643105
7-phenylthieno[2,3-c]pyridin-4-ol
CID 141186456
tricyclo[6.6.0.02,6]tetradeca-1,3,5,7,9,11,13-heptaene
CID 101119071
2-phenylthieno[2,3-h]chromen-4-one
CID 5274461
heptalene-2,3-dione
CID 71333397
6-phenylthieno[3,2-b]thiophene
CID 91665235
10-aminothieno[2,3-c][1]benzazepin-4-one
CID 70103346

Frequently Asked Questions

What is the IUPAC name of cyclohepta[e][1]benzothiol-4-one?
The IUPAC name of cyclohepta[e][1]benzothiol-4-one (CID 154183474) is cyclohepta[e][1]benzothiol-4-one.
What is the SMILES notation for cyclohepta[e][1]benzothiol-4-one?
The canonical SMILES for cyclohepta[e][1]benzothiol-4-one is O=c1cc2cccccc-2c2ccsc12.
What is the InChIKey of cyclohepta[e][1]benzothiol-4-one?
The InChIKey is GJYHOYAPCGHYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8OS/c14-12-8-9-4-2-1-3-5-10(9)11-6-7-15-13(11)12/h1-8H.
What are the key properties of cyclohepta[e][1]benzothiol-4-one?
cyclohepta[e][1]benzothiol-4-one has a molecular weight of 212.27 g/mol, XLogP of 3.37, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohepta[e][1]benzothiol-4-one is sourced from PubChem (CID 154183474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).