1-[3,4,5-tris(methylsulfanyl)phenyl]propan-2-one

C12H16OS3 — CID 117434210

IUPAC1-[3,4,5-tris(methylsulfanyl)phenyl]propan-2-one
SMILESCSc1cc(CC(C)=O)cc(SC)c1SC
InChIInChI=1S/C12H16OS3/c1-8(13)5-9-6-10(14-2)12(16-4)11(7-9)15-3/h6-7H,5H2,1-4H3
InChIKeyPXHYRTZZVKOFKD-UHFFFAOYSA-N
MW272.46 g/mol
LogP3.98
Rot. Bonds5

About 1-[3,4,5-tris(methylsulfanyl)phenyl]propan-2-one

1-[3,4,5-tris(methylsulfanyl)phenyl]propan-2-one (PubChem CID 117434210) has the molecular formula C12H16OS3 and a molecular weight of 272.46 g/mol. Its IUPAC name is 1-[3,4,5-tris(methylsulfanyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-[3,4,5-tris(methylsulfanyl)phenyl]propan-2-one
PubChem CID117434210
Molecular FormulaC12H16OS3
Molecular Weight272.46 g/mol
Exact Mass272.04
IUPAC Name1-[3,4,5-tris(methylsulfanyl)phenyl]propan-2-one
SMILESCSc1cc(CC(C)=O)cc(SC)c1SC
InChIInChI=1S/C12H16OS3/c1-8(13)5-9-6-10(14-2)12(16-4)11(7-9)15-3/h6-7H,5H2,1-4H3
InChIKeyPXHYRTZZVKOFKD-UHFFFAOYSA-N
XLogP3.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.46
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,5-difluoro-4-methylsulfanylphenyl)propan-2-one
CID 117308087
1-(4-ethyl-3-methylsulfanylphenyl)propan-2-one
CID 118849286
1-(3-fluoro-5-methylsulfanylphenyl)propan-2-one
CID 118804158
1-[2,3-bis(methylsulfanyl)phenyl]propan-2-one
CID 117325853
1-[4-methyl-3,5-bis(2-oxopropyl)phenyl]propan-2-one
CID 66898502
1-(3,4,5-trihydroxyphenyl)propan-2-one
CID 55250541
1-(3-methylsulfanylphenyl)propan-2-one
CID 53248151
2-[3,4,5-tris(methylsulfanyl)phenyl]acetonitrile
CID 117391947
1-(4-chloro-3,5-dimethylphenyl)propan-2-one
CID 84774110
1-(4-amino-3,5-dimethylphenyl)propan-2-one
CID 84767449
1-[4-(difluoromethyl)-2-methylsulfanylphenyl]propan-2-one
CID 166641045
2-(4-ethyl-3-methylsulfanylphenyl)acetic acid
CID 91880877

Frequently Asked Questions

What is the IUPAC name of 1-[3,4,5-tris(methylsulfanyl)phenyl]propan-2-one?
The IUPAC name of 1-[3,4,5-tris(methylsulfanyl)phenyl]propan-2-one (CID 117434210) is 1-[3,4,5-tris(methylsulfanyl)phenyl]propan-2-one.
What is the SMILES notation for 1-[3,4,5-tris(methylsulfanyl)phenyl]propan-2-one?
The canonical SMILES for 1-[3,4,5-tris(methylsulfanyl)phenyl]propan-2-one is CSc1cc(CC(C)=O)cc(SC)c1SC.
What is the InChIKey of 1-[3,4,5-tris(methylsulfanyl)phenyl]propan-2-one?
The InChIKey is PXHYRTZZVKOFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16OS3/c1-8(13)5-9-6-10(14-2)12(16-4)11(7-9)15-3/h6-7H,5H2,1-4H3.
What are the key properties of 1-[3,4,5-tris(methylsulfanyl)phenyl]propan-2-one?
1-[3,4,5-tris(methylsulfanyl)phenyl]propan-2-one has a molecular weight of 272.46 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4,5-tris(methylsulfanyl)phenyl]propan-2-one is sourced from PubChem (CID 117434210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).