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

C10H8O4S — CID 12741905

IUPAC3-(hydroxymethyl)-1,1-dioxothiochromen-4-one
SMILESO=C1C(CO)=CS(=O)(=O)c2ccccc21
InChIInChI=1S/C10H8O4S/c11-5-7-6-15(13,14)9-4-2-1-3-8(9)10(7)12/h1-4,6,11H,5H2
InChIKeyNQFMISUXVSCHNV-UHFFFAOYSA-N
MW224.24 g/mol
LogP0.53
Rot. Bonds1

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

3-(hydroxymethyl)-1,1-dioxothiochromen-4-one (PubChem CID 12741905) has the molecular formula C10H8O4S and a molecular weight of 224.24 g/mol. Its IUPAC name is 3-(hydroxymethyl)-1,1-dioxothiochromen-4-one.

Molecular Properties

Compound Name3-(hydroxymethyl)-1,1-dioxothiochromen-4-one
PubChem CID12741905
Molecular FormulaC10H8O4S
Molecular Weight224.24 g/mol
Exact Mass224.01
IUPAC Name3-(hydroxymethyl)-1,1-dioxothiochromen-4-one
SMILESO=C1C(CO)=CS(=O)(=O)c2ccccc21
InChIInChI=1S/C10H8O4S/c11-5-7-6-15(13,14)9-4-2-1-3-8(9)10(7)12/h1-4,6,11H,5H2
InChIKeyNQFMISUXVSCHNV-UHFFFAOYSA-N
XLogP0.53
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.24
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-1,1-dioxothiochromen-4-one?
The IUPAC name of 3-(hydroxymethyl)-1,1-dioxothiochromen-4-one (CID 12741905) is 3-(hydroxymethyl)-1,1-dioxothiochromen-4-one.
What is the SMILES notation for 3-(hydroxymethyl)-1,1-dioxothiochromen-4-one?
The canonical SMILES for 3-(hydroxymethyl)-1,1-dioxothiochromen-4-one is O=C1C(CO)=CS(=O)(=O)c2ccccc21.
What is the InChIKey of 3-(hydroxymethyl)-1,1-dioxothiochromen-4-one?
The InChIKey is NQFMISUXVSCHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O4S/c11-5-7-6-15(13,14)9-4-2-1-3-8(9)10(7)12/h1-4,6,11H,5H2.
What are the key properties of 3-(hydroxymethyl)-1,1-dioxothiochromen-4-one?
3-(hydroxymethyl)-1,1-dioxothiochromen-4-one has a molecular weight of 224.24 g/mol, XLogP of 0.53, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-1,1-dioxothiochromen-4-one is sourced from PubChem (CID 12741905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).