3-[(R)-ethoxy(phenyl)methyl]thiochromen-4-one

C18H16O2S — CID 640631

IUPAC3-[(R)-ethoxy(phenyl)methyl]thiochromen-4-one
SMILESCCO[C@H](c1ccccc1)c1csc2ccccc2c1=O
InChIInChI=1S/C18H16O2S/c1-2-20-18(13-8-4-3-5-9-13)15-12-21-16-11-7-6-10-14(16)17(15)19/h3-12,18H,2H2,1H3/t18-/m1/s1
InChIKeyBCJGZMLGVSQNEI-GOSISDBHSA-N
MW296.39 g/mol
LogP4.39
Rot. Bonds4

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

3-[(R)-ethoxy(phenyl)methyl]thiochromen-4-one (PubChem CID 640631) has the molecular formula C18H16O2S and a molecular weight of 296.39 g/mol. Its IUPAC name is 3-[(R)-ethoxy(phenyl)methyl]thiochromen-4-one.

Molecular Properties

Compound Name3-[(R)-ethoxy(phenyl)methyl]thiochromen-4-one
PubChem CID640631
Molecular FormulaC18H16O2S
Molecular Weight296.39 g/mol
Exact Mass296.09
IUPAC Name3-[(R)-ethoxy(phenyl)methyl]thiochromen-4-one
SMILESCCO[C@H](c1ccccc1)c1csc2ccccc2c1=O
InChIInChI=1S/C18H16O2S/c1-2-20-18(13-8-4-3-5-9-13)15-12-21-16-11-7-6-10-14(16)17(15)19/h3-12,18H,2H2,1H3/t18-/m1/s1
InChIKeyBCJGZMLGVSQNEI-GOSISDBHSA-N
XLogP4.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(R)-ethoxy(phenyl)methyl]thiochromen-4-one?
The IUPAC name of 3-[(R)-ethoxy(phenyl)methyl]thiochromen-4-one (CID 640631) is 3-[(R)-ethoxy(phenyl)methyl]thiochromen-4-one.
What is the SMILES notation for 3-[(R)-ethoxy(phenyl)methyl]thiochromen-4-one?
The canonical SMILES for 3-[(R)-ethoxy(phenyl)methyl]thiochromen-4-one is CCO[C@H](c1ccccc1)c1csc2ccccc2c1=O.
What is the InChIKey of 3-[(R)-ethoxy(phenyl)methyl]thiochromen-4-one?
The InChIKey is BCJGZMLGVSQNEI-GOSISDBHSA-N. The full InChI is InChI=1S/C18H16O2S/c1-2-20-18(13-8-4-3-5-9-13)15-12-21-16-11-7-6-10-14(16)17(15)19/h3-12,18H,2H2,1H3/t18-/m1/s1.
What are the key properties of 3-[(R)-ethoxy(phenyl)methyl]thiochromen-4-one?
3-[(R)-ethoxy(phenyl)methyl]thiochromen-4-one has a molecular weight of 296.39 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(R)-ethoxy(phenyl)methyl]thiochromen-4-one is sourced from PubChem (CID 640631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).