1-(2-chlorobenzo[e][1]benzothiol-8-yl)propan-2-one

C15H11ClOS — CID 68943268

IUPAC1-(2-chlorobenzo[e][1]benzothiol-8-yl)propan-2-one
SMILESCC(=O)Cc1ccc2ccc3sc(Cl)cc3c2c1
InChIInChI=1S/C15H11ClOS/c1-9(17)6-10-2-3-11-4-5-14-13(12(11)7-10)8-15(16)18-14/h2-5,7-8H,6H2,1H3
InChIKeyCKNQJPUFYWWOMC-UHFFFAOYSA-N
MW274.77 g/mol
LogP4.84
Rot. Bonds2

About 1-(2-chlorobenzo[e][1]benzothiol-8-yl)propan-2-one

1-(2-chlorobenzo[e][1]benzothiol-8-yl)propan-2-one (PubChem CID 68943268) has the molecular formula C15H11ClOS and a molecular weight of 274.77 g/mol. Its IUPAC name is 1-(2-chlorobenzo[e][1]benzothiol-8-yl)propan-2-one.

Molecular Properties

Compound Name1-(2-chlorobenzo[e][1]benzothiol-8-yl)propan-2-one
PubChem CID68943268
Molecular FormulaC15H11ClOS
Molecular Weight274.77 g/mol
Exact Mass274.02
IUPAC Name1-(2-chlorobenzo[e][1]benzothiol-8-yl)propan-2-one
SMILESCC(=O)Cc1ccc2ccc3sc(Cl)cc3c2c1
InChIInChI=1S/C15H11ClOS/c1-9(17)6-10-2-3-11-4-5-14-13(12(11)7-10)8-15(16)18-14/h2-5,7-8H,6H2,1H3
InChIKeyCKNQJPUFYWWOMC-UHFFFAOYSA-N
XLogP4.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.77
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorobenzo[e][1]benzothiol-8-yl)propan-2-one?
The IUPAC name of 1-(2-chlorobenzo[e][1]benzothiol-8-yl)propan-2-one (CID 68943268) is 1-(2-chlorobenzo[e][1]benzothiol-8-yl)propan-2-one.
What is the SMILES notation for 1-(2-chlorobenzo[e][1]benzothiol-8-yl)propan-2-one?
The canonical SMILES for 1-(2-chlorobenzo[e][1]benzothiol-8-yl)propan-2-one is CC(=O)Cc1ccc2ccc3sc(Cl)cc3c2c1.
What is the InChIKey of 1-(2-chlorobenzo[e][1]benzothiol-8-yl)propan-2-one?
The InChIKey is CKNQJPUFYWWOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClOS/c1-9(17)6-10-2-3-11-4-5-14-13(12(11)7-10)8-15(16)18-14/h2-5,7-8H,6H2,1H3.
What are the key properties of 1-(2-chlorobenzo[e][1]benzothiol-8-yl)propan-2-one?
1-(2-chlorobenzo[e][1]benzothiol-8-yl)propan-2-one has a molecular weight of 274.77 g/mol, XLogP of 4.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorobenzo[e][1]benzothiol-8-yl)propan-2-one is sourced from PubChem (CID 68943268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).