3-benzylsulfanyl-1-(4-methoxyphenyl)-3-phenylpropan-1-one

C23H22O2S — CID 86240848

IUPAC3-benzylsulfanyl-1-(4-methoxyphenyl)-3-phenylpropan-1-one
SMILESCOc1ccc(C(=O)CC(SCc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H22O2S/c1-25-21-14-12-19(13-15-21)22(24)16-23(20-10-6-3-7-11-20)26-17-18-8-4-2-5-9-18/h2-15,23H,16-17H2,1H3
InChIKeyITMYHUDCXLZGIE-UHFFFAOYSA-N
MW362.49 g/mol
LogP5.94
Rot. Bonds8

About 3-benzylsulfanyl-1-(4-methoxyphenyl)-3-phenylpropan-1-one

3-benzylsulfanyl-1-(4-methoxyphenyl)-3-phenylpropan-1-one (PubChem CID 86240848) has the molecular formula C23H22O2S and a molecular weight of 362.49 g/mol. Its IUPAC name is 3-benzylsulfanyl-1-(4-methoxyphenyl)-3-phenylpropan-1-one.

Molecular Properties

Compound Name3-benzylsulfanyl-1-(4-methoxyphenyl)-3-phenylpropan-1-one
PubChem CID86240848
Molecular FormulaC23H22O2S
Molecular Weight362.49 g/mol
Exact Mass362.13
IUPAC Name3-benzylsulfanyl-1-(4-methoxyphenyl)-3-phenylpropan-1-one
SMILESCOc1ccc(C(=O)CC(SCc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H22O2S/c1-25-21-14-12-19(13-15-21)22(24)16-23(20-10-6-3-7-11-20)26-17-18-8-4-2-5-9-18/h2-15,23H,16-17H2,1H3
InChIKeyITMYHUDCXLZGIE-UHFFFAOYSA-N
XLogP5.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.49
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(hydroxymethylsulfanyl)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 66695276
1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-3-phenylpropan-1-one
CID 101439265
3-(3,4-dimethoxyphenyl)sulfanyl-1-(4-methoxyphenyl)-3-phenylpropan-1-one
CID 43834980
5-(4-methoxyphenyl)-5-oxo-2,3-diphenylpentanoic acid
CID 11111556
(2S)-2-benzyl-4-(4-methoxyphenyl)-4-oxobutanoic acid;(2R)-2-benzyl-4-(4-methoxyphenyl)-4-oxobutanoic acid
CID 157441521
(3R)-3-(2-aminophenyl)sulfanyl-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 6962251
1-(4-chlorophenyl)-5-(4-methoxyphenyl)-3-phenylpentane-1,5-dione
CID 57258892
methyl 3-[(4-methoxyphenyl)methylsulfanyl]-2-methyl-3-phenylpropanoate
CID 122634776
(3R)-1-(4-bromophenyl)-3-(2,5-dimethoxyphenyl)sulfanyl-3-phenylpropan-1-one
CID 27013514
(3R)-3-diphenylphosphoryl-1-(4-methoxyphenyl)-3-phenylpropan-1-one
CID 135057690
(2S)-2-acetamido-3-[(4-methoxyphenyl)methylsulfanyl]-3-phenylpropanoic acid
CID 122372451
1-(4-methoxyphenyl)-3-(pentylamino)-3-phenylpropan-1-one
CID 139795003

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-1-(4-methoxyphenyl)-3-phenylpropan-1-one?
The IUPAC name of 3-benzylsulfanyl-1-(4-methoxyphenyl)-3-phenylpropan-1-one (CID 86240848) is 3-benzylsulfanyl-1-(4-methoxyphenyl)-3-phenylpropan-1-one.
What is the SMILES notation for 3-benzylsulfanyl-1-(4-methoxyphenyl)-3-phenylpropan-1-one?
The canonical SMILES for 3-benzylsulfanyl-1-(4-methoxyphenyl)-3-phenylpropan-1-one is COc1ccc(C(=O)CC(SCc2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3-benzylsulfanyl-1-(4-methoxyphenyl)-3-phenylpropan-1-one?
The InChIKey is ITMYHUDCXLZGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O2S/c1-25-21-14-12-19(13-15-21)22(24)16-23(20-10-6-3-7-11-20)26-17-18-8-4-2-5-9-18/h2-15,23H,16-17H2,1H3.
What are the key properties of 3-benzylsulfanyl-1-(4-methoxyphenyl)-3-phenylpropan-1-one?
3-benzylsulfanyl-1-(4-methoxyphenyl)-3-phenylpropan-1-one has a molecular weight of 362.49 g/mol, XLogP of 5.94, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-1-(4-methoxyphenyl)-3-phenylpropan-1-one is sourced from PubChem (CID 86240848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).