4-(4-methoxyphenyl)sulfanylbutan-2-one

C11H14O2S — CID 11789059

IUPAC4-(4-methoxyphenyl)sulfanylbutan-2-one
SMILESCOc1ccc(SCCC(C)=O)cc1
InChIInChI=1S/C11H14O2S/c1-9(12)7-8-14-11-5-3-10(13-2)4-6-11/h3-6H,7-8H2,1-2H3
InChIKeyZVJUIFLWAWZCEJ-UHFFFAOYSA-N
MW210.30 g/mol
LogP2.77
Rot. Bonds5

About 4-(4-methoxyphenyl)sulfanylbutan-2-one

4-(4-methoxyphenyl)sulfanylbutan-2-one (PubChem CID 11789059) has the molecular formula C11H14O2S and a molecular weight of 210.30 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)sulfanylbutan-2-one.

Molecular Properties

Compound Name4-(4-methoxyphenyl)sulfanylbutan-2-one
PubChem CID11789059
Molecular FormulaC11H14O2S
Molecular Weight210.30 g/mol
Exact Mass210.07
IUPAC Name4-(4-methoxyphenyl)sulfanylbutan-2-one
SMILESCOc1ccc(SCCC(C)=O)cc1
InChIInChI=1S/C11H14O2S/c1-9(12)7-8-14-11-5-3-10(13-2)4-6-11/h3-6H,7-8H2,1-2H3
InChIKeyZVJUIFLWAWZCEJ-UHFFFAOYSA-N
XLogP2.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-(4-methoxyphenyl)sulfanylhexanoic acid
CID 24797502
N'-hydroxy-3-(4-methoxyphenyl)sulfanylpropanimidamide
CID 43187755
3-(4-chlorophenyl)sulfanyl-N-(4-methoxyphenyl)propanamide
CID 846817
3-[3-(4-methoxyphenyl)sulfanylpropanoyl-methylamino]propanoic acid
CID 119232616
N-(2-hydroxypropyl)-3-(4-methoxyphenyl)sulfanylpropanamide
CID 78828527
N-benzhydryl-3-(4-methoxyphenyl)sulfanylpropanamide
CID 41486489
N-benzyl-3-(4-methoxyphenyl)sulfanylpropanamide
CID 41325047
2-[ethyl-[3-(4-methoxyphenyl)sulfanylpropanoyl]amino]acetic acid
CID 119205945
N-(1-amino-2-methylpropan-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide;hydrochloride
CID 119521442
3-(4-methoxyphenyl)sulfanyl-N-[(1S)-1-phenylethyl]propanamide
CID 34317979
N-(4-chlorophenyl)-4-(4-methoxyphenyl)sulfanylbutanamide
CID 41086497
1-(4-bromophenyl)-4-(4-methoxyphenyl)sulfanylbutan-1-one
CID 43218855

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)sulfanylbutan-2-one?
The IUPAC name of 4-(4-methoxyphenyl)sulfanylbutan-2-one (CID 11789059) is 4-(4-methoxyphenyl)sulfanylbutan-2-one.
What is the SMILES notation for 4-(4-methoxyphenyl)sulfanylbutan-2-one?
The canonical SMILES for 4-(4-methoxyphenyl)sulfanylbutan-2-one is COc1ccc(SCCC(C)=O)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)sulfanylbutan-2-one?
The InChIKey is ZVJUIFLWAWZCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2S/c1-9(12)7-8-14-11-5-3-10(13-2)4-6-11/h3-6H,7-8H2,1-2H3.
What are the key properties of 4-(4-methoxyphenyl)sulfanylbutan-2-one?
4-(4-methoxyphenyl)sulfanylbutan-2-one has a molecular weight of 210.30 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)sulfanylbutan-2-one is sourced from PubChem (CID 11789059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).