1-(3-methoxy-4-methylsulfanylphenyl)ethanone

C10H12O2S — CID 47002527

IUPAC1-(3-methoxy-4-methylsulfanylphenyl)ethanone
SMILESCOc1cc(C(C)=O)ccc1SC
InChIInChI=1S/C10H12O2S/c1-7(11)8-4-5-10(13-3)9(6-8)12-2/h4-6H,1-3H3
InChIKeyQZQBQPARTIDLKX-UHFFFAOYSA-N
MW196.27 g/mol
LogP2.62
Rot. Bonds3

About 1-(3-methoxy-4-methylsulfanylphenyl)ethanone

1-(3-methoxy-4-methylsulfanylphenyl)ethanone (PubChem CID 47002527) has the molecular formula C10H12O2S and a molecular weight of 196.27 g/mol. Its IUPAC name is 1-(3-methoxy-4-methylsulfanylphenyl)ethanone.

Molecular Properties

Compound Name1-(3-methoxy-4-methylsulfanylphenyl)ethanone
PubChem CID47002527
Molecular FormulaC10H12O2S
Molecular Weight196.27 g/mol
Exact Mass196.06
IUPAC Name1-(3-methoxy-4-methylsulfanylphenyl)ethanone
SMILESCOc1cc(C(C)=O)ccc1SC
InChIInChI=1S/C10H12O2S/c1-7(11)8-4-5-10(13-3)9(6-8)12-2/h4-6H,1-3H3
InChIKeyQZQBQPARTIDLKX-UHFFFAOYSA-N
XLogP2.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-Methoxyacetophenone
CID 11460
3'-Methoxypropiophenone
CID 584765
1-(3-Methoxyphenyl)-2-(phenylsulfonyl)ethanone
CID 16750524
2-Methoxythioxanthone
CID 617984
1-(3-Methoxyphenyl)-3-[4-(methylthio)phenyl]-2-propen-1-one
CID 5346051
4H-1-Benzothiopyran-4-one, 6-methoxy-2-phenyl-
CID 100772
2,3-Dihydro-6-methoxy-4H-1-benzothiopyran-4-one
CID 10559726
1,3-Diarylprop-2-yn-1-one, 13l
CID 11659658
6-Methoxy-2-methylthiochromen-4-one
CID 330347
(E)-1-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 5378221
S-(4-methylphenyl) 4-methoxybenzenecarbothioate
CID 797384
2-Fluoro-1-(3-methoxyphenyl)ethanone
CID 13276219

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxy-4-methylsulfanylphenyl)ethanone?
The IUPAC name of 1-(3-methoxy-4-methylsulfanylphenyl)ethanone (CID 47002527) is 1-(3-methoxy-4-methylsulfanylphenyl)ethanone.
What is the SMILES notation for 1-(3-methoxy-4-methylsulfanylphenyl)ethanone?
The canonical SMILES for 1-(3-methoxy-4-methylsulfanylphenyl)ethanone is COc1cc(C(C)=O)ccc1SC.
What is the InChIKey of 1-(3-methoxy-4-methylsulfanylphenyl)ethanone?
The InChIKey is QZQBQPARTIDLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2S/c1-7(11)8-4-5-10(13-3)9(6-8)12-2/h4-6H,1-3H3.
What are the key properties of 1-(3-methoxy-4-methylsulfanylphenyl)ethanone?
1-(3-methoxy-4-methylsulfanylphenyl)ethanone has a molecular weight of 196.27 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxy-4-methylsulfanylphenyl)ethanone is sourced from PubChem (CID 47002527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).