6-chloro-2-ethenyl-2,3-dihydrothiochromen-4-one

C11H9ClOS — CID 44589100

IUPAC6-chloro-2-ethenyl-2,3-dihydrothiochromen-4-one
SMILESC=CC1CC(=O)c2cc(Cl)ccc2S1
InChIInChI=1S/C11H9ClOS/c1-2-8-6-10(13)9-5-7(12)3-4-11(9)14-8/h2-5,8H,1,6H2
InChIKeyUEXGNNKKBHYRAV-UHFFFAOYSA-N
MW224.71 g/mol
LogP3.57
Rot. Bonds1

About 6-chloro-2-ethenyl-2,3-dihydrothiochromen-4-one

6-chloro-2-ethenyl-2,3-dihydrothiochromen-4-one (PubChem CID 44589100) has the molecular formula C11H9ClOS and a molecular weight of 224.71 g/mol. Its IUPAC name is 6-chloro-2-ethenyl-2,3-dihydrothiochromen-4-one.

Molecular Properties

Compound Name6-chloro-2-ethenyl-2,3-dihydrothiochromen-4-one
PubChem CID44589100
Molecular FormulaC11H9ClOS
Molecular Weight224.71 g/mol
Exact Mass224.01
IUPAC Name6-chloro-2-ethenyl-2,3-dihydrothiochromen-4-one
SMILESC=CC1CC(=O)c2cc(Cl)ccc2S1
InChIInChI=1S/C11H9ClOS/c1-2-8-6-10(13)9-5-7(12)3-4-11(9)14-8/h2-5,8H,1,6H2
InChIKeyUEXGNNKKBHYRAV-UHFFFAOYSA-N
XLogP3.57
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 ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-ethenyl-2,3-dihydrothiochromen-4-one?
The IUPAC name of 6-chloro-2-ethenyl-2,3-dihydrothiochromen-4-one (CID 44589100) is 6-chloro-2-ethenyl-2,3-dihydrothiochromen-4-one.
What is the SMILES notation for 6-chloro-2-ethenyl-2,3-dihydrothiochromen-4-one?
The canonical SMILES for 6-chloro-2-ethenyl-2,3-dihydrothiochromen-4-one is C=CC1CC(=O)c2cc(Cl)ccc2S1.
What is the InChIKey of 6-chloro-2-ethenyl-2,3-dihydrothiochromen-4-one?
The InChIKey is UEXGNNKKBHYRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClOS/c1-2-8-6-10(13)9-5-7(12)3-4-11(9)14-8/h2-5,8H,1,6H2.
What are the key properties of 6-chloro-2-ethenyl-2,3-dihydrothiochromen-4-one?
6-chloro-2-ethenyl-2,3-dihydrothiochromen-4-one has a molecular weight of 224.71 g/mol, XLogP of 3.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-ethenyl-2,3-dihydrothiochromen-4-one is sourced from PubChem (CID 44589100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).