3-prop-1-en-2-yloxy-2,3-dihydrothiochromen-4-one

C12H12O2S — CID 89190939

IUPAC3-prop-1-en-2-yloxy-2,3-dihydrothiochromen-4-one
SMILESC=C(C)OC1CSc2ccccc2C1=O
InChIInChI=1S/C12H12O2S/c1-8(2)14-10-7-15-11-6-4-3-5-9(11)12(10)13/h3-6,10H,1,7H2,2H3
InChIKeyPBQKZNDOFGSGKI-UHFFFAOYSA-N
MW220.29 g/mol
LogP2.89
Rot. Bonds2

About 3-prop-1-en-2-yloxy-2,3-dihydrothiochromen-4-one

3-prop-1-en-2-yloxy-2,3-dihydrothiochromen-4-one (PubChem CID 89190939) has the molecular formula C12H12O2S and a molecular weight of 220.29 g/mol. Its IUPAC name is 3-prop-1-en-2-yloxy-2,3-dihydrothiochromen-4-one.

Molecular Properties

Compound Name3-prop-1-en-2-yloxy-2,3-dihydrothiochromen-4-one
PubChem CID89190939
Molecular FormulaC12H12O2S
Molecular Weight220.29 g/mol
Exact Mass220.06
IUPAC Name3-prop-1-en-2-yloxy-2,3-dihydrothiochromen-4-one
SMILESC=C(C)OC1CSc2ccccc2C1=O
InChIInChI=1S/C12H12O2S/c1-8(2)14-10-7-15-11-6-4-3-5-9(11)12(10)13/h3-6,10H,1,7H2,2H3
InChIKeyPBQKZNDOFGSGKI-UHFFFAOYSA-N
XLogP2.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-prop-1-en-2-yloxy-2,3-dihydrothiochromen-4-one?
The IUPAC name of 3-prop-1-en-2-yloxy-2,3-dihydrothiochromen-4-one (CID 89190939) is 3-prop-1-en-2-yloxy-2,3-dihydrothiochromen-4-one.
What is the SMILES notation for 3-prop-1-en-2-yloxy-2,3-dihydrothiochromen-4-one?
The canonical SMILES for 3-prop-1-en-2-yloxy-2,3-dihydrothiochromen-4-one is C=C(C)OC1CSc2ccccc2C1=O.
What is the InChIKey of 3-prop-1-en-2-yloxy-2,3-dihydrothiochromen-4-one?
The InChIKey is PBQKZNDOFGSGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2S/c1-8(2)14-10-7-15-11-6-4-3-5-9(11)12(10)13/h3-6,10H,1,7H2,2H3.
What are the key properties of 3-prop-1-en-2-yloxy-2,3-dihydrothiochromen-4-one?
3-prop-1-en-2-yloxy-2,3-dihydrothiochromen-4-one has a molecular weight of 220.29 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-1-en-2-yloxy-2,3-dihydrothiochromen-4-one is sourced from PubChem (CID 89190939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).