methyl 4-(3-acetylphenyl)sulfanylbutanoate

C13H16O3S — CID 64661097

IUPACmethyl 4-(3-acetylphenyl)sulfanylbutanoate
SMILESCOC(=O)CCCSc1cccc(C(C)=O)c1
InChIInChI=1S/C13H16O3S/c1-10(14)11-5-3-6-12(9-11)17-8-4-7-13(15)16-2/h3,5-6,9H,4,7-8H2,1-2H3
InChIKeyDVJAOYGIWFUEIK-UHFFFAOYSA-N
MW252.34 g/mol
LogP2.93
Rot. Bonds6

About methyl 4-(3-acetylphenyl)sulfanylbutanoate

methyl 4-(3-acetylphenyl)sulfanylbutanoate (PubChem CID 64661097) has the molecular formula C13H16O3S and a molecular weight of 252.34 g/mol. Its IUPAC name is methyl 4-(3-acetylphenyl)sulfanylbutanoate.

Molecular Properties

Compound Namemethyl 4-(3-acetylphenyl)sulfanylbutanoate
PubChem CID64661097
Molecular FormulaC13H16O3S
Molecular Weight252.34 g/mol
Exact Mass252.08
IUPAC Namemethyl 4-(3-acetylphenyl)sulfanylbutanoate
SMILESCOC(=O)CCCSc1cccc(C(C)=O)c1
InChIInChI=1S/C13H16O3S/c1-10(14)11-5-3-6-12(9-11)17-8-4-7-13(15)16-2/h3,5-6,9H,4,7-8H2,1-2H3
InChIKeyDVJAOYGIWFUEIK-UHFFFAOYSA-N
XLogP2.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3-butylsulfanylphenyl)ethanone
CID 64663308
1-[3-(3-fluoropropylsulfanyl)phenyl]ethanone
CID 81114648
methyl 4-(3-formylphenyl)sulfanylbutanoate
CID 66355140
methyl 4-[3-(trifluoromethyl)phenyl]sulfanylbutanoate
CID 43378316
1-(3-dodecylsulfanylphenyl)ethanone
CID 134942780
4-(3-acetylphenyl)sulfanylbutanenitrile
CID 64661502
1-[3-(2-methylsulfonylethylsulfanyl)phenyl]ethanone
CID 64662700
methyl 3-(4-acetylphenyl)sulfanylpropanoate
CID 43408294
3-(4-methoxybutylsulfanyl)benzoic acid
CID 104646831
methyl 6-naphthalen-2-ylsulfanylhexanoate
CID 135366329
methyl 3-[3-(hydroxymethyl)phenyl]sulfanylpropanoate
CID 66347189
N-(3-acetylphenyl)-3-phenylsulfanylpropanamide
CID 1322631

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-acetylphenyl)sulfanylbutanoate?
The IUPAC name of methyl 4-(3-acetylphenyl)sulfanylbutanoate (CID 64661097) is methyl 4-(3-acetylphenyl)sulfanylbutanoate.
What is the SMILES notation for methyl 4-(3-acetylphenyl)sulfanylbutanoate?
The canonical SMILES for methyl 4-(3-acetylphenyl)sulfanylbutanoate is COC(=O)CCCSc1cccc(C(C)=O)c1.
What is the InChIKey of methyl 4-(3-acetylphenyl)sulfanylbutanoate?
The InChIKey is DVJAOYGIWFUEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-10(14)11-5-3-6-12(9-11)17-8-4-7-13(15)16-2/h3,5-6,9H,4,7-8H2,1-2H3.
What are the key properties of methyl 4-(3-acetylphenyl)sulfanylbutanoate?
methyl 4-(3-acetylphenyl)sulfanylbutanoate has a molecular weight of 252.34 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-acetylphenyl)sulfanylbutanoate is sourced from PubChem (CID 64661097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).