2-(4-propoxyphenyl)thiochromen-4-one

C18H16O2S — CID 53319586

IUPAC2-(4-propoxyphenyl)thiochromen-4-one
SMILESCCCOc1ccc(-c2cc(=O)c3ccccc3s2)cc1
InChIInChI=1S/C18H16O2S/c1-2-11-20-14-9-7-13(8-10-14)18-12-16(19)15-5-3-4-6-17(15)21-18/h3-10,12H,2,11H2,1H3
InChIKeyYWSCOYAXVKONRZ-UHFFFAOYSA-N
MW296.39 g/mol
LogP4.72
Rot. Bonds4

About 2-(4-propoxyphenyl)thiochromen-4-one

2-(4-propoxyphenyl)thiochromen-4-one (PubChem CID 53319586) has the molecular formula C18H16O2S and a molecular weight of 296.39 g/mol. Its IUPAC name is 2-(4-propoxyphenyl)thiochromen-4-one.

Molecular Properties

Compound Name2-(4-propoxyphenyl)thiochromen-4-one
PubChem CID53319586
Molecular FormulaC18H16O2S
Molecular Weight296.39 g/mol
Exact Mass296.09
IUPAC Name2-(4-propoxyphenyl)thiochromen-4-one
SMILESCCCOc1ccc(-c2cc(=O)c3ccccc3s2)cc1
InChIInChI=1S/C18H16O2S/c1-2-11-20-14-9-7-13(8-10-14)18-12-16(19)15-5-3-4-6-17(15)21-18/h3-10,12H,2,11H2,1H3
InChIKeyYWSCOYAXVKONRZ-UHFFFAOYSA-N
XLogP4.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-propoxyphenyl)thiochromen-4-one?
The IUPAC name of 2-(4-propoxyphenyl)thiochromen-4-one (CID 53319586) is 2-(4-propoxyphenyl)thiochromen-4-one.
What is the SMILES notation for 2-(4-propoxyphenyl)thiochromen-4-one?
The canonical SMILES for 2-(4-propoxyphenyl)thiochromen-4-one is CCCOc1ccc(-c2cc(=O)c3ccccc3s2)cc1.
What is the InChIKey of 2-(4-propoxyphenyl)thiochromen-4-one?
The InChIKey is YWSCOYAXVKONRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O2S/c1-2-11-20-14-9-7-13(8-10-14)18-12-16(19)15-5-3-4-6-17(15)21-18/h3-10,12H,2,11H2,1H3.
What are the key properties of 2-(4-propoxyphenyl)thiochromen-4-one?
2-(4-propoxyphenyl)thiochromen-4-one has a molecular weight of 296.39 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propoxyphenyl)thiochromen-4-one is sourced from PubChem (CID 53319586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).