1-[3-[[(S)-(3,5-dimethylphenyl)methylsulfinyl]methyl]-4-methoxyphenyl]ethanone

C19H22O3S — CID 95169203

IUPAC1-[3-[[(S)-(3,5-dimethylphenyl)methylsulfinyl]methyl]-4-methoxyphenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1C[S@@](=O)Cc1cc(C)cc(C)c1
InChIInChI=1S/C19H22O3S/c1-13-7-14(2)9-16(8-13)11-23(21)12-18-10-17(15(3)20)5-6-19(18)22-4/h5-10H,11-12H2,1-4H3/t23-/m0/s1
InChIKeyOGWXOJRZPSSPCU-QHCPKHFHSA-N
MW330.45 g/mol
LogP3.96
Rot. Bonds6

About 1-[3-[[(S)-(3,5-dimethylphenyl)methylsulfinyl]methyl]-4-methoxyphenyl]ethanone

1-[3-[[(S)-(3,5-dimethylphenyl)methylsulfinyl]methyl]-4-methoxyphenyl]ethanone (PubChem CID 95169203) has the molecular formula C19H22O3S and a molecular weight of 330.45 g/mol. Its IUPAC name is 1-[3-[[(S)-(3,5-dimethylphenyl)methylsulfinyl]methyl]-4-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[(S)-(3,5-dimethylphenyl)methylsulfinyl]methyl]-4-methoxyphenyl]ethanone
PubChem CID95169203
Molecular FormulaC19H22O3S
Molecular Weight330.45 g/mol
Exact Mass330.13
IUPAC Name1-[3-[[(S)-(3,5-dimethylphenyl)methylsulfinyl]methyl]-4-methoxyphenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1C[S@@](=O)Cc1cc(C)cc(C)c1
InChIInChI=1S/C19H22O3S/c1-13-7-14(2)9-16(8-13)11-23(21)12-18-10-17(15(3)20)5-6-19(18)22-4/h5-10H,11-12H2,1-4H3/t23-/m0/s1
InChIKeyOGWXOJRZPSSPCU-QHCPKHFHSA-N
XLogP3.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-[(3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]ethanone
CID 43414176
1-[3-(hydroxymethyl)-4-methoxyphenyl]ethanone
CID 4689851
2-(5-acetyl-2-methoxyphenyl)acetic acid
CID 2535148
2-[(S)-(5-acetyl-2-methoxyphenyl)methylsulfinyl]-N-pentylacetamide
CID 97098338
2-(5-acetyl-2-methoxyphenyl)-N,N-dimethylacetamide
CID 78792072
(5-acetyl-2-methoxyphenyl)methyl-diethylazanium
CID 6943942
1-[3-(ethylsulfanylmethyl)-4-methoxyphenyl]ethanone
CID 43789568
1-[4-methoxy-3-[(2-methyloxolan-3-yl)sulfinylmethyl]phenyl]ethanone
CID 103846375
(5-acetyl-2-methoxyphenyl)methyl thiocyanate
CID 2803530
2-[(5-acetyl-2-methoxyphenyl)methyl-(2-amino-2-oxoethyl)amino]acetamide
CID 62923869
1-[3-[(2-chloro-5-methylphenoxy)methyl]-4-methoxyphenyl]ethanone
CID 60627244
3-[(4-chlorophenyl)methylsulfinylmethyl]-4-methoxyaniline
CID 114790907

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(S)-(3,5-dimethylphenyl)methylsulfinyl]methyl]-4-methoxyphenyl]ethanone?
The IUPAC name of 1-[3-[[(S)-(3,5-dimethylphenyl)methylsulfinyl]methyl]-4-methoxyphenyl]ethanone (CID 95169203) is 1-[3-[[(S)-(3,5-dimethylphenyl)methylsulfinyl]methyl]-4-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[3-[[(S)-(3,5-dimethylphenyl)methylsulfinyl]methyl]-4-methoxyphenyl]ethanone?
The canonical SMILES for 1-[3-[[(S)-(3,5-dimethylphenyl)methylsulfinyl]methyl]-4-methoxyphenyl]ethanone is COc1ccc(C(C)=O)cc1C[S@@](=O)Cc1cc(C)cc(C)c1.
What is the InChIKey of 1-[3-[[(S)-(3,5-dimethylphenyl)methylsulfinyl]methyl]-4-methoxyphenyl]ethanone?
The InChIKey is OGWXOJRZPSSPCU-QHCPKHFHSA-N. The full InChI is InChI=1S/C19H22O3S/c1-13-7-14(2)9-16(8-13)11-23(21)12-18-10-17(15(3)20)5-6-19(18)22-4/h5-10H,11-12H2,1-4H3/t23-/m0/s1.
What are the key properties of 1-[3-[[(S)-(3,5-dimethylphenyl)methylsulfinyl]methyl]-4-methoxyphenyl]ethanone?
1-[3-[[(S)-(3,5-dimethylphenyl)methylsulfinyl]methyl]-4-methoxyphenyl]ethanone has a molecular weight of 330.45 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(S)-(3,5-dimethylphenyl)methylsulfinyl]methyl]-4-methoxyphenyl]ethanone is sourced from PubChem (CID 95169203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).