3-[hydroxy(phenyl)methyl]thiochromen-4-one

C16H12O2S — CID 11380161

IUPAC3-[hydroxy(phenyl)methyl]thiochromen-4-one
SMILESO=c1c(C(O)c2ccccc2)csc2ccccc12
InChIInChI=1S/C16H12O2S/c17-15(11-6-2-1-3-7-11)13-10-19-14-9-5-4-8-12(14)16(13)18/h1-10,15,17H
InChIKeyBBGAZYMZLWDZIL-UHFFFAOYSA-N
MW268.34 g/mol
LogP3.34
Rot. Bonds2

About 3-[hydroxy(phenyl)methyl]thiochromen-4-one

3-[hydroxy(phenyl)methyl]thiochromen-4-one (PubChem CID 11380161) has the molecular formula C16H12O2S and a molecular weight of 268.34 g/mol. Its IUPAC name is 3-[hydroxy(phenyl)methyl]thiochromen-4-one.

Molecular Properties

Compound Name3-[hydroxy(phenyl)methyl]thiochromen-4-one
PubChem CID11380161
Molecular FormulaC16H12O2S
Molecular Weight268.34 g/mol
Exact Mass268.06
IUPAC Name3-[hydroxy(phenyl)methyl]thiochromen-4-one
SMILESO=c1c(C(O)c2ccccc2)csc2ccccc12
InChIInChI=1S/C16H12O2S/c17-15(11-6-2-1-3-7-11)13-10-19-14-9-5-4-8-12(14)16(13)18/h1-10,15,17H
InChIKeyBBGAZYMZLWDZIL-UHFFFAOYSA-N
XLogP3.34
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy(phenyl)methyl]thiochromen-4-one?
The IUPAC name of 3-[hydroxy(phenyl)methyl]thiochromen-4-one (CID 11380161) is 3-[hydroxy(phenyl)methyl]thiochromen-4-one.
What is the SMILES notation for 3-[hydroxy(phenyl)methyl]thiochromen-4-one?
The canonical SMILES for 3-[hydroxy(phenyl)methyl]thiochromen-4-one is O=c1c(C(O)c2ccccc2)csc2ccccc12.
What is the InChIKey of 3-[hydroxy(phenyl)methyl]thiochromen-4-one?
The InChIKey is BBGAZYMZLWDZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O2S/c17-15(11-6-2-1-3-7-11)13-10-19-14-9-5-4-8-12(14)16(13)18/h1-10,15,17H.
What are the key properties of 3-[hydroxy(phenyl)methyl]thiochromen-4-one?
3-[hydroxy(phenyl)methyl]thiochromen-4-one has a molecular weight of 268.34 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxy(phenyl)methyl]thiochromen-4-one is sourced from PubChem (CID 11380161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).