1-(8-chloro-2H-thiochromen-3-yl)ethanone

C11H9ClOS — CID 44542022

IUPAC1-(8-chloro-2H-thiochromen-3-yl)ethanone
SMILESCC(=O)C1=Cc2cccc(Cl)c2SC1
InChIInChI=1S/C11H9ClOS/c1-7(13)9-5-8-3-2-4-10(12)11(8)14-6-9/h2-5H,6H2,1H3
InChIKeyHRKMTFULCKBTEO-UHFFFAOYSA-N
MW224.71 g/mol
LogP3.42
Rot. Bonds1

About 1-(8-chloro-2H-thiochromen-3-yl)ethanone

1-(8-chloro-2H-thiochromen-3-yl)ethanone (PubChem CID 44542022) has the molecular formula C11H9ClOS and a molecular weight of 224.71 g/mol. Its IUPAC name is 1-(8-chloro-2H-thiochromen-3-yl)ethanone.

Molecular Properties

Compound Name1-(8-chloro-2H-thiochromen-3-yl)ethanone
PubChem CID44542022
Molecular FormulaC11H9ClOS
Molecular Weight224.71 g/mol
Exact Mass224.01
IUPAC Name1-(8-chloro-2H-thiochromen-3-yl)ethanone
SMILESCC(=O)C1=Cc2cccc(Cl)c2SC1
InChIInChI=1S/C11H9ClOS/c1-7(13)9-5-8-3-2-4-10(12)11(8)14-6-9/h2-5H,6H2,1H3
InChIKeyHRKMTFULCKBTEO-UHFFFAOYSA-N
XLogP3.42
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.71
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(8-chloro-2H-thiochromen-3-yl)ethanone?
The IUPAC name of 1-(8-chloro-2H-thiochromen-3-yl)ethanone (CID 44542022) is 1-(8-chloro-2H-thiochromen-3-yl)ethanone.
What is the SMILES notation for 1-(8-chloro-2H-thiochromen-3-yl)ethanone?
The canonical SMILES for 1-(8-chloro-2H-thiochromen-3-yl)ethanone is CC(=O)C1=Cc2cccc(Cl)c2SC1.
What is the InChIKey of 1-(8-chloro-2H-thiochromen-3-yl)ethanone?
The InChIKey is HRKMTFULCKBTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClOS/c1-7(13)9-5-8-3-2-4-10(12)11(8)14-6-9/h2-5H,6H2,1H3.
What are the key properties of 1-(8-chloro-2H-thiochromen-3-yl)ethanone?
1-(8-chloro-2H-thiochromen-3-yl)ethanone has a molecular weight of 224.71 g/mol, XLogP of 3.42, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-chloro-2H-thiochromen-3-yl)ethanone is sourced from PubChem (CID 44542022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).