6-chloro-2-prop-1-en-2-yl-2,3-dihydrothiochromen-4-one

C12H11ClOS — CID 44589098

IUPAC6-chloro-2-prop-1-en-2-yl-2,3-dihydrothiochromen-4-one
SMILESC=C(C)C1CC(=O)c2cc(Cl)ccc2S1
InChIInChI=1S/C12H11ClOS/c1-7(2)12-6-10(14)9-5-8(13)3-4-11(9)15-12/h3-5,12H,1,6H2,2H3
InChIKeyYRYAOZIIMQAREJ-UHFFFAOYSA-N
MW238.74 g/mol
LogP3.96
Rot. Bonds1

About 6-chloro-2-prop-1-en-2-yl-2,3-dihydrothiochromen-4-one

6-chloro-2-prop-1-en-2-yl-2,3-dihydrothiochromen-4-one (PubChem CID 44589098) has the molecular formula C12H11ClOS and a molecular weight of 238.74 g/mol. Its IUPAC name is 6-chloro-2-prop-1-en-2-yl-2,3-dihydrothiochromen-4-one.

Molecular Properties

Compound Name6-chloro-2-prop-1-en-2-yl-2,3-dihydrothiochromen-4-one
PubChem CID44589098
Molecular FormulaC12H11ClOS
Molecular Weight238.74 g/mol
Exact Mass238.02
IUPAC Name6-chloro-2-prop-1-en-2-yl-2,3-dihydrothiochromen-4-one
SMILESC=C(C)C1CC(=O)c2cc(Cl)ccc2S1
InChIInChI=1S/C12H11ClOS/c1-7(2)12-6-10(14)9-5-8(13)3-4-11(9)15-12/h3-5,12H,1,6H2,2H3
InChIKeyYRYAOZIIMQAREJ-UHFFFAOYSA-N
XLogP3.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.74
LogP ≤ 53.96
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-prop-1-en-2-yl-2,3-dihydrothiochromen-4-one?
The IUPAC name of 6-chloro-2-prop-1-en-2-yl-2,3-dihydrothiochromen-4-one (CID 44589098) is 6-chloro-2-prop-1-en-2-yl-2,3-dihydrothiochromen-4-one.
What is the SMILES notation for 6-chloro-2-prop-1-en-2-yl-2,3-dihydrothiochromen-4-one?
The canonical SMILES for 6-chloro-2-prop-1-en-2-yl-2,3-dihydrothiochromen-4-one is C=C(C)C1CC(=O)c2cc(Cl)ccc2S1.
What is the InChIKey of 6-chloro-2-prop-1-en-2-yl-2,3-dihydrothiochromen-4-one?
The InChIKey is YRYAOZIIMQAREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClOS/c1-7(2)12-6-10(14)9-5-8(13)3-4-11(9)15-12/h3-5,12H,1,6H2,2H3.
What are the key properties of 6-chloro-2-prop-1-en-2-yl-2,3-dihydrothiochromen-4-one?
6-chloro-2-prop-1-en-2-yl-2,3-dihydrothiochromen-4-one has a molecular weight of 238.74 g/mol, XLogP of 3.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-prop-1-en-2-yl-2,3-dihydrothiochromen-4-one is sourced from PubChem (CID 44589098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).