(2-fluoro-5-methylphenyl)-(3-methyl-1,4-dithian-2-yl)methanone

C13H15FOS2 — CID 115385709

IUPAC(2-fluoro-5-methylphenyl)-(3-methyl-1,4-dithian-2-yl)methanone
SMILESCc1ccc(F)c(C(=O)C2SCCSC2C)c1
InChIInChI=1S/C13H15FOS2/c1-8-3-4-11(14)10(7-8)12(15)13-9(2)16-5-6-17-13/h3-4,7,9,13H,5-6H2,1-2H3
InChIKeyUKUHJCXPSFDWES-UHFFFAOYSA-N
MW270.39 g/mol
LogP3.55
Rot. Bonds2

About (2-fluoro-5-methylphenyl)-(3-methyl-1,4-dithian-2-yl)methanone

(2-fluoro-5-methylphenyl)-(3-methyl-1,4-dithian-2-yl)methanone (PubChem CID 115385709) has the molecular formula C13H15FOS2 and a molecular weight of 270.39 g/mol. Its IUPAC name is (2-fluoro-5-methylphenyl)-(3-methyl-1,4-dithian-2-yl)methanone.

Molecular Properties

Compound Name(2-fluoro-5-methylphenyl)-(3-methyl-1,4-dithian-2-yl)methanone
PubChem CID115385709
Molecular FormulaC13H15FOS2
Molecular Weight270.39 g/mol
Exact Mass270.05
IUPAC Name(2-fluoro-5-methylphenyl)-(3-methyl-1,4-dithian-2-yl)methanone
SMILESCc1ccc(F)c(C(=O)C2SCCSC2C)c1
InChIInChI=1S/C13H15FOS2/c1-8-3-4-11(14)10(7-8)12(15)13-9(2)16-5-6-17-13/h3-4,7,9,13H,5-6H2,1-2H3
InChIKeyUKUHJCXPSFDWES-UHFFFAOYSA-N
XLogP3.55
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.39
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2,3-dimethylthiomorpholin-4-yl)-(2-fluoro-5-methylphenyl)methanone
CID 113238099
azetidin-3-yl-(2-fluoro-5-methylphenyl)methanone
CID 116583692
(3,4-dimethylphenyl)-(3-methyl-1,4-dithian-2-yl)methanone
CID 115385802
(2-fluoro-5-methylphenyl)-(2-methyloxolan-3-yl)methanone
CID 114970867
(2-fluoro-5-methylphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171944984
(2-fluoro-5-methylphenyl)-(8-oxabicyclo[3.2.1]octan-3-yl)methanone
CID 171944974
2-fluoro-5-methylbenzoyl cyanide
CID 83808210
2-(3-bromo-4-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanone
CID 113299254
ethane;2-fluoro-5-methylbenzoyl chloride
CID 143991429
2,3-dihydro-1H-indol-2-yl-(2-fluoro-5-methylphenyl)methanone
CID 116596855
(2-fluoro-5-methylphenyl)-(4-methylpiperidin-1-yl)methanone
CID 62510549
2,2,2-trifluoro-1-(2-fluoro-5-methylphenyl)ethanone
CID 62961335

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-5-methylphenyl)-(3-methyl-1,4-dithian-2-yl)methanone?
The IUPAC name of (2-fluoro-5-methylphenyl)-(3-methyl-1,4-dithian-2-yl)methanone (CID 115385709) is (2-fluoro-5-methylphenyl)-(3-methyl-1,4-dithian-2-yl)methanone.
What is the SMILES notation for (2-fluoro-5-methylphenyl)-(3-methyl-1,4-dithian-2-yl)methanone?
The canonical SMILES for (2-fluoro-5-methylphenyl)-(3-methyl-1,4-dithian-2-yl)methanone is Cc1ccc(F)c(C(=O)C2SCCSC2C)c1.
What is the InChIKey of (2-fluoro-5-methylphenyl)-(3-methyl-1,4-dithian-2-yl)methanone?
The InChIKey is UKUHJCXPSFDWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FOS2/c1-8-3-4-11(14)10(7-8)12(15)13-9(2)16-5-6-17-13/h3-4,7,9,13H,5-6H2,1-2H3.
What are the key properties of (2-fluoro-5-methylphenyl)-(3-methyl-1,4-dithian-2-yl)methanone?
(2-fluoro-5-methylphenyl)-(3-methyl-1,4-dithian-2-yl)methanone has a molecular weight of 270.39 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-5-methylphenyl)-(3-methyl-1,4-dithian-2-yl)methanone is sourced from PubChem (CID 115385709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).