1,1-dioxo-3-(propoxymethyl)thiochromen-4-one

C13H14O4S — CID 12741891

IUPAC1,1-dioxo-3-(propoxymethyl)thiochromen-4-one
SMILESCCCOCC1=CS(=O)(=O)c2ccccc2C1=O
InChIInChI=1S/C13H14O4S/c1-2-7-17-8-10-9-18(15,16)12-6-4-3-5-11(12)13(10)14/h3-6,9H,2,7-8H2,1H3
InChIKeyCXUHYSPTACLCKW-UHFFFAOYSA-N
MW266.32 g/mol
LogP1.97
Rot. Bonds4

About 1,1-dioxo-3-(propoxymethyl)thiochromen-4-one

1,1-dioxo-3-(propoxymethyl)thiochromen-4-one (PubChem CID 12741891) has the molecular formula C13H14O4S and a molecular weight of 266.32 g/mol. Its IUPAC name is 1,1-dioxo-3-(propoxymethyl)thiochromen-4-one.

Molecular Properties

Compound Name1,1-dioxo-3-(propoxymethyl)thiochromen-4-one
PubChem CID12741891
Molecular FormulaC13H14O4S
Molecular Weight266.32 g/mol
Exact Mass266.06
IUPAC Name1,1-dioxo-3-(propoxymethyl)thiochromen-4-one
SMILESCCCOCC1=CS(=O)(=O)c2ccccc2C1=O
InChIInChI=1S/C13H14O4S/c1-2-7-17-8-10-9-18(15,16)12-6-4-3-5-11(12)13(10)14/h3-6,9H,2,7-8H2,1H3
InChIKeyCXUHYSPTACLCKW-UHFFFAOYSA-N
XLogP1.97
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-3-(propoxymethyl)thiochromen-4-one?
The IUPAC name of 1,1-dioxo-3-(propoxymethyl)thiochromen-4-one (CID 12741891) is 1,1-dioxo-3-(propoxymethyl)thiochromen-4-one.
What is the SMILES notation for 1,1-dioxo-3-(propoxymethyl)thiochromen-4-one?
The canonical SMILES for 1,1-dioxo-3-(propoxymethyl)thiochromen-4-one is CCCOCC1=CS(=O)(=O)c2ccccc2C1=O.
What is the InChIKey of 1,1-dioxo-3-(propoxymethyl)thiochromen-4-one?
The InChIKey is CXUHYSPTACLCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4S/c1-2-7-17-8-10-9-18(15,16)12-6-4-3-5-11(12)13(10)14/h3-6,9H,2,7-8H2,1H3.
What are the key properties of 1,1-dioxo-3-(propoxymethyl)thiochromen-4-one?
1,1-dioxo-3-(propoxymethyl)thiochromen-4-one has a molecular weight of 266.32 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-3-(propoxymethyl)thiochromen-4-one is sourced from PubChem (CID 12741891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).