3-(2-hydroxyphenyl)sulfanyl-1,3-diphenylpropan-1-one

C21H18O2S — CID 86096922

IUPAC3-(2-hydroxyphenyl)sulfanyl-1,3-diphenylpropan-1-one
SMILESO=C(CC(Sc1ccccc1O)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H18O2S/c22-18-13-7-8-14-20(18)24-21(17-11-5-2-6-12-17)15-19(23)16-9-3-1-4-10-16/h1-14,21-22H,15H2
InChIKeyMPSAFKOERBGOTJ-UHFFFAOYSA-N
MW334.44 g/mol
LogP5.50
Rot. Bonds6

About 3-(2-hydroxyphenyl)sulfanyl-1,3-diphenylpropan-1-one

3-(2-hydroxyphenyl)sulfanyl-1,3-diphenylpropan-1-one (PubChem CID 86096922) has the molecular formula C21H18O2S and a molecular weight of 334.44 g/mol. Its IUPAC name is 3-(2-hydroxyphenyl)sulfanyl-1,3-diphenylpropan-1-one.

Molecular Properties

Compound Name3-(2-hydroxyphenyl)sulfanyl-1,3-diphenylpropan-1-one
PubChem CID86096922
Molecular FormulaC21H18O2S
Molecular Weight334.44 g/mol
Exact Mass334.10
IUPAC Name3-(2-hydroxyphenyl)sulfanyl-1,3-diphenylpropan-1-one
SMILESO=C(CC(Sc1ccccc1O)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H18O2S/c22-18-13-7-8-14-20(18)24-21(17-11-5-2-6-12-17)15-19(23)16-9-3-1-4-10-16/h1-14,21-22H,15H2
InChIKeyMPSAFKOERBGOTJ-UHFFFAOYSA-N
XLogP5.50
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.44
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

S-(3-oxo-1,3-diphenylpropyl) ethanethioate
CID 46859202
(3R)-3-(2-aminophenyl)sulfanyl-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 6962251
2-[(1R)-1,3-bis(4-fluorophenyl)-3-oxopropyl]sulfanylbenzoic acid
CID 7214500
1,3-diphenyl-3-prop-2-enylsulfanylpropan-1-one
CID 11514699
3-(4-nitrophenyl)-1-phenyl-3-phenylsulfanylpropan-1-one
CID 11279957
(3S)-3-(2,4-dichlorophenyl)sulfanyl-1-(4-fluorophenyl)-3-phenylpropan-1-one
CID 7022554
3-(2-chlorophenyl)sulfanyl-3-phenylpropanoic acid
CID 63098049
3-phenacyl-1,5-diphenylpentane-1,5-dione
CID 10547136
(2S)-4-oxo-2,4-diphenylbutanoic acid
CID 6950859
1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-3-phenylpropan-1-one
CID 101439265
(3S)-3-phenyl-3-phenylsulfanylpropanoic acid
CID 3246038
S-[1-(4-bromophenyl)-3-oxo-3-phenylpropyl] ethanethioate
CID 54590097

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyphenyl)sulfanyl-1,3-diphenylpropan-1-one?
The IUPAC name of 3-(2-hydroxyphenyl)sulfanyl-1,3-diphenylpropan-1-one (CID 86096922) is 3-(2-hydroxyphenyl)sulfanyl-1,3-diphenylpropan-1-one.
What is the SMILES notation for 3-(2-hydroxyphenyl)sulfanyl-1,3-diphenylpropan-1-one?
The canonical SMILES for 3-(2-hydroxyphenyl)sulfanyl-1,3-diphenylpropan-1-one is O=C(CC(Sc1ccccc1O)c1ccccc1)c1ccccc1.
What is the InChIKey of 3-(2-hydroxyphenyl)sulfanyl-1,3-diphenylpropan-1-one?
The InChIKey is MPSAFKOERBGOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O2S/c22-18-13-7-8-14-20(18)24-21(17-11-5-2-6-12-17)15-19(23)16-9-3-1-4-10-16/h1-14,21-22H,15H2.
What are the key properties of 3-(2-hydroxyphenyl)sulfanyl-1,3-diphenylpropan-1-one?
3-(2-hydroxyphenyl)sulfanyl-1,3-diphenylpropan-1-one has a molecular weight of 334.44 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyphenyl)sulfanyl-1,3-diphenylpropan-1-one is sourced from PubChem (CID 86096922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).