1-(4-acetylphenyl)-3-methylsulfanyl-2-(methylsulfanylmethyl)propan-1-one

C14H18O2S2 — CID 59503444

IUPAC1-(4-acetylphenyl)-3-methylsulfanyl-2-(methylsulfanylmethyl)propan-1-one
SMILESCSCC(CSC)C(=O)c1ccc(C(C)=O)cc1
InChIInChI=1S/C14H18O2S2/c1-10(15)11-4-6-12(7-5-11)14(16)13(8-17-2)9-18-3/h4-7,13H,8-9H2,1-3H3
InChIKeyQXXQDGHEOQYUBH-UHFFFAOYSA-N
MW282.43 g/mol
LogP3.41
Rot. Bonds7

About 1-(4-acetylphenyl)-3-methylsulfanyl-2-(methylsulfanylmethyl)propan-1-one

1-(4-acetylphenyl)-3-methylsulfanyl-2-(methylsulfanylmethyl)propan-1-one (PubChem CID 59503444) has the molecular formula C14H18O2S2 and a molecular weight of 282.43 g/mol. Its IUPAC name is 1-(4-acetylphenyl)-3-methylsulfanyl-2-(methylsulfanylmethyl)propan-1-one.

Molecular Properties

Compound Name1-(4-acetylphenyl)-3-methylsulfanyl-2-(methylsulfanylmethyl)propan-1-one
PubChem CID59503444
Molecular FormulaC14H18O2S2
Molecular Weight282.43 g/mol
Exact Mass282.07
IUPAC Name1-(4-acetylphenyl)-3-methylsulfanyl-2-(methylsulfanylmethyl)propan-1-one
SMILESCSCC(CSC)C(=O)c1ccc(C(C)=O)cc1
InChIInChI=1S/C14H18O2S2/c1-10(15)11-4-6-12(7-5-11)14(16)13(8-17-2)9-18-3/h4-7,13H,8-9H2,1-3H3
InChIKeyQXXQDGHEOQYUBH-UHFFFAOYSA-N
XLogP3.41
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-methylsulfanylpropan-2-yl 4-acetylbenzoate
CID 75484511
1-(4-acetylphenyl)ethanone;methane
CID 159515104
1-(4-acetylphenyl)-2-methylbutan-1-one;ethane
CID 178178337
1-[4-[3-tert-butylsulfanyl-2-(tert-butylsulfanylmethyl)propanoyl]phenyl]-2,2-dimethylpropan-1-one
CID 177289153
2-ethyl-1-(4-methylsulfanylphenyl)butan-1-one
CID 82165003
2-(methylsulfanylmethyl)-1,3-diphenylpropane-1,3-dione
CID 12815430
1-[4-(2-ethylbutylsulfanyl)phenyl]ethanone
CID 82925078
1-(4-fluorophenyl)ethanone;methanol
CID 160697688
1-[4-(4-acetylphenyl)sulfanylphenyl]ethanone
CID 520243
4-acetyl-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 63959176
1-(4-hydroxyphenyl)(211C)ethanone
CID 177408736
4-acetyl(11C)benzoic acid
CID 11205952

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenyl)-3-methylsulfanyl-2-(methylsulfanylmethyl)propan-1-one?
The IUPAC name of 1-(4-acetylphenyl)-3-methylsulfanyl-2-(methylsulfanylmethyl)propan-1-one (CID 59503444) is 1-(4-acetylphenyl)-3-methylsulfanyl-2-(methylsulfanylmethyl)propan-1-one.
What is the SMILES notation for 1-(4-acetylphenyl)-3-methylsulfanyl-2-(methylsulfanylmethyl)propan-1-one?
The canonical SMILES for 1-(4-acetylphenyl)-3-methylsulfanyl-2-(methylsulfanylmethyl)propan-1-one is CSCC(CSC)C(=O)c1ccc(C(C)=O)cc1.
What is the InChIKey of 1-(4-acetylphenyl)-3-methylsulfanyl-2-(methylsulfanylmethyl)propan-1-one?
The InChIKey is QXXQDGHEOQYUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2S2/c1-10(15)11-4-6-12(7-5-11)14(16)13(8-17-2)9-18-3/h4-7,13H,8-9H2,1-3H3.
What are the key properties of 1-(4-acetylphenyl)-3-methylsulfanyl-2-(methylsulfanylmethyl)propan-1-one?
1-(4-acetylphenyl)-3-methylsulfanyl-2-(methylsulfanylmethyl)propan-1-one has a molecular weight of 282.43 g/mol, XLogP of 3.41, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylphenyl)-3-methylsulfanyl-2-(methylsulfanylmethyl)propan-1-one is sourced from PubChem (CID 59503444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).