1-[3-(3-fluoropropylsulfanyl)phenyl]ethanone

C11H13FOS — CID 81114648

IUPAC1-[3-(3-fluoropropylsulfanyl)phenyl]ethanone
SMILESCC(=O)c1cccc(SCCCF)c1
InChIInChI=1S/C11H13FOS/c1-9(13)10-4-2-5-11(8-10)14-7-3-6-12/h2,4-5,8H,3,6-7H2,1H3
InChIKeyOUZQMYBPRXZHPC-UHFFFAOYSA-N
MW212.29 g/mol
LogP3.34
Rot. Bonds5

About 1-[3-(3-fluoropropylsulfanyl)phenyl]ethanone

1-[3-(3-fluoropropylsulfanyl)phenyl]ethanone (PubChem CID 81114648) has the molecular formula C11H13FOS and a molecular weight of 212.29 g/mol. Its IUPAC name is 1-[3-(3-fluoropropylsulfanyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-(3-fluoropropylsulfanyl)phenyl]ethanone
PubChem CID81114648
Molecular FormulaC11H13FOS
Molecular Weight212.29 g/mol
Exact Mass212.07
IUPAC Name1-[3-(3-fluoropropylsulfanyl)phenyl]ethanone
SMILESCC(=O)c1cccc(SCCCF)c1
InChIInChI=1S/C11H13FOS/c1-9(13)10-4-2-5-11(8-10)14-7-3-6-12/h2,4-5,8H,3,6-7H2,1H3
InChIKeyOUZQMYBPRXZHPC-UHFFFAOYSA-N
XLogP3.34
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-dodecylsulfanylphenyl)ethanone
CID 134942780
4-(3-acetylphenyl)sulfanylbutanenitrile
CID 64661502
methyl 4-(3-acetylphenyl)sulfanylbutanoate
CID 64661097
1-[3-(2-methylsulfonylethylsulfanyl)phenyl]ethanone
CID 64662700
1-[3-[(2,6-difluorophenyl)methylsulfanyl]phenyl]ethanone
CID 114934300
2-(3-acetylphenyl)sulfanyl-N-methylacetamide
CID 64660516
1-[3-(2-bromoprop-2-enylsulfanyl)phenyl]ethanone
CID 64661289
1-(3-but-2-ynylsulfanylphenyl)ethanone
CID 64661103
3-(4-methoxybutylsulfanyl)benzoic acid
CID 104646831
3-(3-methylbut-3-enylsulfanyl)benzoic acid
CID 114471347
1-[3-(3-acetylphenyl)sulfanyloxysulfanylphenyl]ethanone
CID 174717527

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-fluoropropylsulfanyl)phenyl]ethanone?
The IUPAC name of 1-[3-(3-fluoropropylsulfanyl)phenyl]ethanone (CID 81114648) is 1-[3-(3-fluoropropylsulfanyl)phenyl]ethanone.
What is the SMILES notation for 1-[3-(3-fluoropropylsulfanyl)phenyl]ethanone?
The canonical SMILES for 1-[3-(3-fluoropropylsulfanyl)phenyl]ethanone is CC(=O)c1cccc(SCCCF)c1.
What is the InChIKey of 1-[3-(3-fluoropropylsulfanyl)phenyl]ethanone?
The InChIKey is OUZQMYBPRXZHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FOS/c1-9(13)10-4-2-5-11(8-10)14-7-3-6-12/h2,4-5,8H,3,6-7H2,1H3.
What are the key properties of 1-[3-(3-fluoropropylsulfanyl)phenyl]ethanone?
1-[3-(3-fluoropropylsulfanyl)phenyl]ethanone has a molecular weight of 212.29 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-fluoropropylsulfanyl)phenyl]ethanone is sourced from PubChem (CID 81114648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).