(5,6-dimethyl-1,4-dithian-2-yl)-(3-fluoro-4-methylphenyl)methanone

C14H17FOS2 — CID 107128449

IUPAC(5,6-dimethyl-1,4-dithian-2-yl)-(3-fluoro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)C2CSC(C)C(C)S2)cc1F
InChIInChI=1S/C14H17FOS2/c1-8-4-5-11(6-12(8)15)14(16)13-7-17-9(2)10(3)18-13/h4-6,9-10,13H,7H2,1-3H3
InChIKeyRAYVPQFJVBIBBG-UHFFFAOYSA-N
MW284.42 g/mol
LogP3.94
Rot. Bonds2

About (5,6-dimethyl-1,4-dithian-2-yl)-(3-fluoro-4-methylphenyl)methanone

(5,6-dimethyl-1,4-dithian-2-yl)-(3-fluoro-4-methylphenyl)methanone (PubChem CID 107128449) has the molecular formula C14H17FOS2 and a molecular weight of 284.42 g/mol. Its IUPAC name is (5,6-dimethyl-1,4-dithian-2-yl)-(3-fluoro-4-methylphenyl)methanone.

Molecular Properties

Compound Name(5,6-dimethyl-1,4-dithian-2-yl)-(3-fluoro-4-methylphenyl)methanone
PubChem CID107128449
Molecular FormulaC14H17FOS2
Molecular Weight284.42 g/mol
Exact Mass284.07
IUPAC Name(5,6-dimethyl-1,4-dithian-2-yl)-(3-fluoro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)C2CSC(C)C(C)S2)cc1F
InChIInChI=1S/C14H17FOS2/c1-8-4-5-11(6-12(8)15)14(16)13-7-17-9(2)10(3)18-13/h4-6,9-10,13H,7H2,1-3H3
InChIKeyRAYVPQFJVBIBBG-UHFFFAOYSA-N
XLogP3.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.42
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3-fluoro-4-methylphenyl)-(oxan-4-yl)methanone
CID 63935252
(3-fluoro-4-methylphenyl)-pyrrolidin-3-ylmethanone
CID 107129727
1-adamantyl-(3-fluoro-4-methylphenyl)methanone
CID 107128298
(3-fluoro-4-methylphenyl)-(2,4,6-trimethylphenyl)methanone
CID 43337574
(3,4-dimethylphenyl)-(1,4-dithian-2-yl)methanone
CID 79973595
(3-fluoro-4-methylphenyl)-(oxan-3-yl)methanone
CID 107128324
2,2,2-trifluoro-1-(3-fluoro-4-methylphenyl)ethanone
CID 2759044
3-fluoro-4-methyl-N-oxobenzamide
CID 126760596
(E)-2,3-bis(3-fluoro-4-methylphenyl)but-2-enediamide
CID 71246699
2-(1-adamantyl)-1-(3-fluoro-4-methylphenyl)ethanone
CID 103805242
(3,4-dimethylphenyl)-(3-methyl-1,4-dithian-2-yl)methanone
CID 115385802
(3-fluoro-4-methylphenyl)-(4-methylmorpholin-2-yl)methanone
CID 107128362

Frequently Asked Questions

What is the IUPAC name of (5,6-dimethyl-1,4-dithian-2-yl)-(3-fluoro-4-methylphenyl)methanone?
The IUPAC name of (5,6-dimethyl-1,4-dithian-2-yl)-(3-fluoro-4-methylphenyl)methanone (CID 107128449) is (5,6-dimethyl-1,4-dithian-2-yl)-(3-fluoro-4-methylphenyl)methanone.
What is the SMILES notation for (5,6-dimethyl-1,4-dithian-2-yl)-(3-fluoro-4-methylphenyl)methanone?
The canonical SMILES for (5,6-dimethyl-1,4-dithian-2-yl)-(3-fluoro-4-methylphenyl)methanone is Cc1ccc(C(=O)C2CSC(C)C(C)S2)cc1F.
What is the InChIKey of (5,6-dimethyl-1,4-dithian-2-yl)-(3-fluoro-4-methylphenyl)methanone?
The InChIKey is RAYVPQFJVBIBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FOS2/c1-8-4-5-11(6-12(8)15)14(16)13-7-17-9(2)10(3)18-13/h4-6,9-10,13H,7H2,1-3H3.
What are the key properties of (5,6-dimethyl-1,4-dithian-2-yl)-(3-fluoro-4-methylphenyl)methanone?
(5,6-dimethyl-1,4-dithian-2-yl)-(3-fluoro-4-methylphenyl)methanone has a molecular weight of 284.42 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6-dimethyl-1,4-dithian-2-yl)-(3-fluoro-4-methylphenyl)methanone is sourced from PubChem (CID 107128449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).