3,3-bis(hydroxymethyl)-1,1-dioxo-2H-thiochromen-4-one;3,3-bis(hydroxymethyl)-2H-thiochromen-4-one

C22H24O8S2 — CID 161409216

IUPAC3,3-bis(hydroxymethyl)-1,1-dioxo-2H-thiochromen-4-one;3,3-bis(hydroxymethyl)-2H-thiochromen-4-one
SMILESO=C1c2ccccc2S(=O)(=O)CC1(CO)CO.O=C1c2ccccc2SCC1(CO)CO
InChIInChI=1S/C11H12O5S.C11H12O3S/c12-5-11(6-13)7-17(15,16)9-4-2-1-3-8(9)10(11)14;12-5-11(6-13)7-15-9-4-2-1-3-8(9)10(11)14/h1-4,12-13H,5-7H2;1-4,12-13H,5-7H2
InChIKeyVVGAIRWPZDXLCI-UHFFFAOYSA-N
MW480.56 g/mol
LogP0.57
Rot. Bonds4

About 3,3-bis(hydroxymethyl)-1,1-dioxo-2H-thiochromen-4-one;3,3-bis(hydroxymethyl)-2H-thiochromen-4-one

3,3-bis(hydroxymethyl)-1,1-dioxo-2H-thiochromen-4-one;3,3-bis(hydroxymethyl)-2H-thiochromen-4-one (PubChem CID 161409216) has the molecular formula C22H24O8S2 and a molecular weight of 480.56 g/mol. Its IUPAC name is 3,3-bis(hydroxymethyl)-1,1-dioxo-2H-thiochromen-4-one;3,3-bis(hydroxymethyl)-2H-thiochromen-4-one.

Molecular Properties

Compound Name3,3-bis(hydroxymethyl)-1,1-dioxo-2H-thiochromen-4-one;3,3-bis(hydroxymethyl)-2H-thiochromen-4-one
PubChem CID161409216
Molecular FormulaC22H24O8S2
Molecular Weight480.56 g/mol
Exact Mass480.09
IUPAC Name3,3-bis(hydroxymethyl)-1,1-dioxo-2H-thiochromen-4-one;3,3-bis(hydroxymethyl)-2H-thiochromen-4-one
SMILESO=C1c2ccccc2S(=O)(=O)CC1(CO)CO.O=C1c2ccccc2SCC1(CO)CO
InChIInChI=1S/C11H12O5S.C11H12O3S/c12-5-11(6-13)7-17(15,16)9-4-2-1-3-8(9)10(11)14;12-5-11(6-13)7-15-9-4-2-1-3-8(9)10(11)14/h1-4,12-13H,5-7H2;1-4,12-13H,5-7H2
InChIKeyVVGAIRWPZDXLCI-UHFFFAOYSA-N
XLogP0.57
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 50.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis(hydroxymethyl)-1,1-dioxo-2H-thiochromen-4-one;3,3-bis(hydroxymethyl)-2H-thiochromen-4-one?
The IUPAC name of 3,3-bis(hydroxymethyl)-1,1-dioxo-2H-thiochromen-4-one;3,3-bis(hydroxymethyl)-2H-thiochromen-4-one (CID 161409216) is 3,3-bis(hydroxymethyl)-1,1-dioxo-2H-thiochromen-4-one;3,3-bis(hydroxymethyl)-2H-thiochromen-4-one.
What is the SMILES notation for 3,3-bis(hydroxymethyl)-1,1-dioxo-2H-thiochromen-4-one;3,3-bis(hydroxymethyl)-2H-thiochromen-4-one?
The canonical SMILES for 3,3-bis(hydroxymethyl)-1,1-dioxo-2H-thiochromen-4-one;3,3-bis(hydroxymethyl)-2H-thiochromen-4-one is O=C1c2ccccc2S(=O)(=O)CC1(CO)CO.O=C1c2ccccc2SCC1(CO)CO.
What is the InChIKey of 3,3-bis(hydroxymethyl)-1,1-dioxo-2H-thiochromen-4-one;3,3-bis(hydroxymethyl)-2H-thiochromen-4-one?
The InChIKey is VVGAIRWPZDXLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O5S.C11H12O3S/c12-5-11(6-13)7-17(15,16)9-4-2-1-3-8(9)10(11)14;12-5-11(6-13)7-15-9-4-2-1-3-8(9)10(11)14/h1-4,12-13H,5-7H2;1-4,12-13H,5-7H2.
What are the key properties of 3,3-bis(hydroxymethyl)-1,1-dioxo-2H-thiochromen-4-one;3,3-bis(hydroxymethyl)-2H-thiochromen-4-one?
3,3-bis(hydroxymethyl)-1,1-dioxo-2H-thiochromen-4-one;3,3-bis(hydroxymethyl)-2H-thiochromen-4-one has a molecular weight of 480.56 g/mol, XLogP of 0.57, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(hydroxymethyl)-1,1-dioxo-2H-thiochromen-4-one;3,3-bis(hydroxymethyl)-2H-thiochromen-4-one is sourced from PubChem (CID 161409216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).