1-[2,3-bis(methylsulfanyl)phenyl]propan-2-one

C11H14OS2 — CID 117325853

IUPAC1-[2,3-bis(methylsulfanyl)phenyl]propan-2-one
SMILESCSc1cccc(CC(C)=O)c1SC
InChIInChI=1S/C11H14OS2/c1-8(12)7-9-5-4-6-10(13-2)11(9)14-3/h4-6H,7H2,1-3H3
InChIKeyASNYZTJHNMOIOP-UHFFFAOYSA-N
MW226.37 g/mol
LogP3.26
Rot. Bonds4

About 1-[2,3-bis(methylsulfanyl)phenyl]propan-2-one

1-[2,3-bis(methylsulfanyl)phenyl]propan-2-one (PubChem CID 117325853) has the molecular formula C11H14OS2 and a molecular weight of 226.37 g/mol. Its IUPAC name is 1-[2,3-bis(methylsulfanyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-[2,3-bis(methylsulfanyl)phenyl]propan-2-one
PubChem CID117325853
Molecular FormulaC11H14OS2
Molecular Weight226.37 g/mol
Exact Mass226.05
IUPAC Name1-[2,3-bis(methylsulfanyl)phenyl]propan-2-one
SMILESCSc1cccc(CC(C)=O)c1SC
InChIInChI=1S/C11H14OS2/c1-8(12)7-9-5-4-6-10(13-2)11(9)14-3/h4-6H,7H2,1-3H3
InChIKeyASNYZTJHNMOIOP-UHFFFAOYSA-N
XLogP3.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.37
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2,3-bis(methylsulfanyl)phenyl]-2-methylpropanoic acid
CID 117394679
1-[2,3-bis(methylsulfanyl)phenyl]propan-2-ol
CID 117329270
1-[[2,3-bis(methylsulfanyl)phenyl]methylsulfanyl]-2,3-bis(methylsulfanyl)benzene
CID 155282651
1-[3,4,5-tris(methylsulfanyl)phenyl]propan-2-one
CID 117434210
1-[3-fluoro-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166640681
2-[2,3-bis(methylsulfanyl)phenyl]-N-methylethanamine
CID 117327527
1-[2-(2,2-difluoroethylsulfanyl)phenyl]propan-2-one
CID 84793683
1-[4-(difluoromethyl)-2-methylsulfanylphenyl]propan-2-one
CID 166641045
1-(2-cyclobutylsulfanylphenyl)propan-2-one
CID 84686139
2-(2-methylsulfanylphenyl)-N-propylacetamide
CID 110485576
2-[2,3-bis(methylsulfanyl)phenyl]-2-hydroxyacetic acid
CID 117362892
1-(2-methylsulfanyl-4-nitrophenyl)propan-2-one
CID 170836456

Frequently Asked Questions

What is the IUPAC name of 1-[2,3-bis(methylsulfanyl)phenyl]propan-2-one?
The IUPAC name of 1-[2,3-bis(methylsulfanyl)phenyl]propan-2-one (CID 117325853) is 1-[2,3-bis(methylsulfanyl)phenyl]propan-2-one.
What is the SMILES notation for 1-[2,3-bis(methylsulfanyl)phenyl]propan-2-one?
The canonical SMILES for 1-[2,3-bis(methylsulfanyl)phenyl]propan-2-one is CSc1cccc(CC(C)=O)c1SC.
What is the InChIKey of 1-[2,3-bis(methylsulfanyl)phenyl]propan-2-one?
The InChIKey is ASNYZTJHNMOIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14OS2/c1-8(12)7-9-5-4-6-10(13-2)11(9)14-3/h4-6H,7H2,1-3H3.
What are the key properties of 1-[2,3-bis(methylsulfanyl)phenyl]propan-2-one?
1-[2,3-bis(methylsulfanyl)phenyl]propan-2-one has a molecular weight of 226.37 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,3-bis(methylsulfanyl)phenyl]propan-2-one is sourced from PubChem (CID 117325853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).