2-(1,2-dihydroxyethyl)-1,1-dioxo-3-phenylthiochromen-4-one

C17H14O5S — CID 58130351

IUPAC2-(1,2-dihydroxyethyl)-1,1-dioxo-3-phenylthiochromen-4-one
SMILESO=C1C(c2ccccc2)=C(C(O)CO)S(=O)(=O)c2ccccc21
InChIInChI=1S/C17H14O5S/c18-10-13(19)17-15(11-6-2-1-3-7-11)16(20)12-8-4-5-9-14(12)23(17,21)22/h1-9,13,18-19H,10H2
InChIKeyFOXQITZYNZVZKE-UHFFFAOYSA-N
MW330.36 g/mol
LogP1.42
Rot. Bonds3

About 2-(1,2-dihydroxyethyl)-1,1-dioxo-3-phenylthiochromen-4-one

2-(1,2-dihydroxyethyl)-1,1-dioxo-3-phenylthiochromen-4-one (PubChem CID 58130351) has the molecular formula C17H14O5S and a molecular weight of 330.36 g/mol. Its IUPAC name is 2-(1,2-dihydroxyethyl)-1,1-dioxo-3-phenylthiochromen-4-one.

Molecular Properties

Compound Name2-(1,2-dihydroxyethyl)-1,1-dioxo-3-phenylthiochromen-4-one
PubChem CID58130351
Molecular FormulaC17H14O5S
Molecular Weight330.36 g/mol
Exact Mass330.06
IUPAC Name2-(1,2-dihydroxyethyl)-1,1-dioxo-3-phenylthiochromen-4-one
SMILESO=C1C(c2ccccc2)=C(C(O)CO)S(=O)(=O)c2ccccc21
InChIInChI=1S/C17H14O5S/c18-10-13(19)17-15(11-6-2-1-3-7-11)16(20)12-8-4-5-9-14(12)23(17,21)22/h1-9,13,18-19H,10H2
InChIKeyFOXQITZYNZVZKE-UHFFFAOYSA-N
XLogP1.42
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2-dihydroxyethyl)-1,1-dioxo-3-phenylthiochromen-4-one?
The IUPAC name of 2-(1,2-dihydroxyethyl)-1,1-dioxo-3-phenylthiochromen-4-one (CID 58130351) is 2-(1,2-dihydroxyethyl)-1,1-dioxo-3-phenylthiochromen-4-one.
What is the SMILES notation for 2-(1,2-dihydroxyethyl)-1,1-dioxo-3-phenylthiochromen-4-one?
The canonical SMILES for 2-(1,2-dihydroxyethyl)-1,1-dioxo-3-phenylthiochromen-4-one is O=C1C(c2ccccc2)=C(C(O)CO)S(=O)(=O)c2ccccc21.
What is the InChIKey of 2-(1,2-dihydroxyethyl)-1,1-dioxo-3-phenylthiochromen-4-one?
The InChIKey is FOXQITZYNZVZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O5S/c18-10-13(19)17-15(11-6-2-1-3-7-11)16(20)12-8-4-5-9-14(12)23(17,21)22/h1-9,13,18-19H,10H2.
What are the key properties of 2-(1,2-dihydroxyethyl)-1,1-dioxo-3-phenylthiochromen-4-one?
2-(1,2-dihydroxyethyl)-1,1-dioxo-3-phenylthiochromen-4-one has a molecular weight of 330.36 g/mol, XLogP of 1.42, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-dihydroxyethyl)-1,1-dioxo-3-phenylthiochromen-4-one is sourced from PubChem (CID 58130351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).