(2R)-3-benzylsulfanyl-1-(4-methoxyphenyl)-2-methylpropan-1-one

C18H20O2S — CID 66559484

IUPAC(2R)-3-benzylsulfanyl-1-(4-methoxyphenyl)-2-methylpropan-1-one
SMILESCOc1ccc(C(=O)[C@@H](C)CSCc2ccccc2)cc1
InChIInChI=1S/C18H20O2S/c1-14(12-21-13-15-6-4-3-5-7-15)18(19)16-8-10-17(20-2)11-9-16/h3-11,14H,12-13H2,1-2H3/t14-/m0/s1
InChIKeyDZSPBRFGLNLDQJ-AWEZNQCLSA-N
MW300.42 g/mol
LogP4.45
Rot. Bonds7

About (2R)-3-benzylsulfanyl-1-(4-methoxyphenyl)-2-methylpropan-1-one

(2R)-3-benzylsulfanyl-1-(4-methoxyphenyl)-2-methylpropan-1-one (PubChem CID 66559484) has the molecular formula C18H20O2S and a molecular weight of 300.42 g/mol. Its IUPAC name is (2R)-3-benzylsulfanyl-1-(4-methoxyphenyl)-2-methylpropan-1-one.

Molecular Properties

Compound Name(2R)-3-benzylsulfanyl-1-(4-methoxyphenyl)-2-methylpropan-1-one
PubChem CID66559484
Molecular FormulaC18H20O2S
Molecular Weight300.42 g/mol
Exact Mass300.12
IUPAC Name(2R)-3-benzylsulfanyl-1-(4-methoxyphenyl)-2-methylpropan-1-one
SMILESCOc1ccc(C(=O)[C@@H](C)CSCc2ccccc2)cc1
InChIInChI=1S/C18H20O2S/c1-14(12-21-13-15-6-4-3-5-7-15)18(19)16-8-10-17(20-2)11-9-16/h3-11,14H,12-13H2,1-2H3/t14-/m0/s1
InChIKeyDZSPBRFGLNLDQJ-AWEZNQCLSA-N
XLogP4.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2R)-3-benzylsulfanyl-1-[cyano(methyl)amino]-1-oxopropan-2-yl]-4-methoxybenzamide
CID 91078903
4-(4-methoxyphenyl)-2-methyl-1-phenylbutan-1-one
CID 104845102
(2R)-1,2-bis(4-methoxyphenyl)-3-phenylpropan-1-one
CID 95560671
1-(4-methoxyphenyl)-2-(methylamino)-3-phenylpropan-1-one
CID 153316064
(2R)-3-benzylsulfanyl-2-[[(4-methoxyphenyl)methyl-(4-phenylbenzoyl)carbamoyl]amino]propanoic acid
CID 24968270
1-(4-methoxyphenyl)-2-methylbutan-1-one
CID 12600283
(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]propanoic acid
CID 7009563
(2R)-3-benzylsulfanyl-2-[[[4-(4-methoxyphenyl)benzoyl]-propylcarbamoyl]amino]propanoic acid
CID 24968267
[(2S)-1-(4-methoxyphenyl)-1-oxo-3-phenylpropan-2-yl] acetate
CID 15421892
(2R)-2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoic acid
CID 10364791
N-[(2R)-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxo-1-(2-phenylpropan-2-ylamino)propan-2-yl]benzamide
CID 14696315
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-phenoxyacetate
CID 4065981

Frequently Asked Questions

What is the IUPAC name of (2R)-3-benzylsulfanyl-1-(4-methoxyphenyl)-2-methylpropan-1-one?
The IUPAC name of (2R)-3-benzylsulfanyl-1-(4-methoxyphenyl)-2-methylpropan-1-one (CID 66559484) is (2R)-3-benzylsulfanyl-1-(4-methoxyphenyl)-2-methylpropan-1-one.
What is the SMILES notation for (2R)-3-benzylsulfanyl-1-(4-methoxyphenyl)-2-methylpropan-1-one?
The canonical SMILES for (2R)-3-benzylsulfanyl-1-(4-methoxyphenyl)-2-methylpropan-1-one is COc1ccc(C(=O)[C@@H](C)CSCc2ccccc2)cc1.
What is the InChIKey of (2R)-3-benzylsulfanyl-1-(4-methoxyphenyl)-2-methylpropan-1-one?
The InChIKey is DZSPBRFGLNLDQJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H20O2S/c1-14(12-21-13-15-6-4-3-5-7-15)18(19)16-8-10-17(20-2)11-9-16/h3-11,14H,12-13H2,1-2H3/t14-/m0/s1.
What are the key properties of (2R)-3-benzylsulfanyl-1-(4-methoxyphenyl)-2-methylpropan-1-one?
(2R)-3-benzylsulfanyl-1-(4-methoxyphenyl)-2-methylpropan-1-one has a molecular weight of 300.42 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-benzylsulfanyl-1-(4-methoxyphenyl)-2-methylpropan-1-one is sourced from PubChem (CID 66559484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).