3-(methoxymethyl)-1,1-dioxothiochromen-4-one

C11H10O4S — CID 12741889

IUPAC3-(methoxymethyl)-1,1-dioxothiochromen-4-one
SMILESCOCC1=CS(=O)(=O)c2ccccc2C1=O
InChIInChI=1S/C11H10O4S/c1-15-6-8-7-16(13,14)10-5-3-2-4-9(10)11(8)12/h2-5,7H,6H2,1H3
InChIKeyMMDDCUVAJJDNJL-UHFFFAOYSA-N
MW238.26 g/mol
LogP1.19
Rot. Bonds2

About 3-(methoxymethyl)-1,1-dioxothiochromen-4-one

3-(methoxymethyl)-1,1-dioxothiochromen-4-one (PubChem CID 12741889) has the molecular formula C11H10O4S and a molecular weight of 238.26 g/mol. Its IUPAC name is 3-(methoxymethyl)-1,1-dioxothiochromen-4-one.

Molecular Properties

Compound Name3-(methoxymethyl)-1,1-dioxothiochromen-4-one
PubChem CID12741889
Molecular FormulaC11H10O4S
Molecular Weight238.26 g/mol
Exact Mass238.03
IUPAC Name3-(methoxymethyl)-1,1-dioxothiochromen-4-one
SMILESCOCC1=CS(=O)(=O)c2ccccc2C1=O
InChIInChI=1S/C11H10O4S/c1-15-6-8-7-16(13,14)10-5-3-2-4-9(10)11(8)12/h2-5,7H,6H2,1H3
InChIKeyMMDDCUVAJJDNJL-UHFFFAOYSA-N
XLogP1.19
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)-1,1-dioxothiochromen-4-one?
The IUPAC name of 3-(methoxymethyl)-1,1-dioxothiochromen-4-one (CID 12741889) is 3-(methoxymethyl)-1,1-dioxothiochromen-4-one.
What is the SMILES notation for 3-(methoxymethyl)-1,1-dioxothiochromen-4-one?
The canonical SMILES for 3-(methoxymethyl)-1,1-dioxothiochromen-4-one is COCC1=CS(=O)(=O)c2ccccc2C1=O.
What is the InChIKey of 3-(methoxymethyl)-1,1-dioxothiochromen-4-one?
The InChIKey is MMDDCUVAJJDNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O4S/c1-15-6-8-7-16(13,14)10-5-3-2-4-9(10)11(8)12/h2-5,7H,6H2,1H3.
What are the key properties of 3-(methoxymethyl)-1,1-dioxothiochromen-4-one?
3-(methoxymethyl)-1,1-dioxothiochromen-4-one has a molecular weight of 238.26 g/mol, XLogP of 1.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-1,1-dioxothiochromen-4-one is sourced from PubChem (CID 12741889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).