2-(3-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanone

C13H15FOS2 — CID 115385664

IUPAC2-(3-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanone
SMILESCC1SCCSC1C(=O)Cc1cccc(F)c1
InChIInChI=1S/C13H15FOS2/c1-9-13(17-6-5-16-9)12(15)8-10-3-2-4-11(14)7-10/h2-4,7,9,13H,5-6,8H2,1H3
InChIKeyVCVGDZHEBONJBQ-UHFFFAOYSA-N
MW270.39 g/mol
LogP3.17
Rot. Bonds3

About 2-(3-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanone

2-(3-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanone (PubChem CID 115385664) has the molecular formula C13H15FOS2 and a molecular weight of 270.39 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanone.

Molecular Properties

Compound Name2-(3-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanone
PubChem CID115385664
Molecular FormulaC13H15FOS2
Molecular Weight270.39 g/mol
Exact Mass270.05
IUPAC Name2-(3-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanone
SMILESCC1SCCSC1C(=O)Cc1cccc(F)c1
InChIInChI=1S/C13H15FOS2/c1-9-13(17-6-5-16-9)12(15)8-10-3-2-4-11(14)7-10/h2-4,7,9,13H,5-6,8H2,1H3
InChIKeyVCVGDZHEBONJBQ-UHFFFAOYSA-N
XLogP3.17
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.39
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chlorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanone
CID 115385760
2-(3-fluorophenyl)-1-(5-methyloxolan-2-yl)ethanone
CID 81330350
1-cyclobutyl-2-(3-fluorophenyl)ethanone
CID 61078433
1-(azepan-2-yl)-2-(3-fluorophenyl)ethanone
CID 116582471
2-(3-fluorophenyl)-1-(2,4,5-trimethyloxolan-3-yl)ethanone
CID 65155784
1-(4-aminocyclohexyl)-2-(3-fluorophenyl)ethanone
CID 116557206
1-(2-bicyclo[2.2.1]heptanyl)-2-(3-fluorophenyl)ethanone
CID 61365935
2-(3-fluorophenyl)-1-[(1R,6S)-2,2,6-trimethylcyclohexyl]ethanone
CID 71582377
2-(3-bromo-4-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)ethanone
CID 115385935
2-(3-fluorophenyl)-N-(4-methylcyclohexyl)acetamide
CID 78786047
1-(2-aminocyclopentyl)-2-(3-fluorophenyl)ethanone
CID 116580048
2-(3-fluorophenyl)-1-(1-hydroxy-4-methylcyclohexyl)ethanone
CID 103450824

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanone?
The IUPAC name of 2-(3-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanone (CID 115385664) is 2-(3-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanone.
What is the SMILES notation for 2-(3-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanone?
The canonical SMILES for 2-(3-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanone is CC1SCCSC1C(=O)Cc1cccc(F)c1.
What is the InChIKey of 2-(3-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanone?
The InChIKey is VCVGDZHEBONJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FOS2/c1-9-13(17-6-5-16-9)12(15)8-10-3-2-4-11(14)7-10/h2-4,7,9,13H,5-6,8H2,1H3.
What are the key properties of 2-(3-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanone?
2-(3-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanone has a molecular weight of 270.39 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanone is sourced from PubChem (CID 115385664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).