(1,1-dioxothian-2-yl)-(4-fluoro-2,6-dimethylphenyl)methanone

C14H17FO3S — CID 106876995

IUPAC(1,1-dioxothian-2-yl)-(4-fluoro-2,6-dimethylphenyl)methanone
SMILESCc1cc(F)cc(C)c1C(=O)C1CCCCS1(=O)=O
InChIInChI=1S/C14H17FO3S/c1-9-7-11(15)8-10(2)13(9)14(16)12-5-3-4-6-19(12,17)18/h7-8,12H,3-6H2,1-2H3
InChIKeyFINRTUUENUQHCB-UHFFFAOYSA-N
MW284.35 g/mol
LogP2.59
Rot. Bonds2

About (1,1-dioxothian-2-yl)-(4-fluoro-2,6-dimethylphenyl)methanone

(1,1-dioxothian-2-yl)-(4-fluoro-2,6-dimethylphenyl)methanone (PubChem CID 106876995) has the molecular formula C14H17FO3S and a molecular weight of 284.35 g/mol. Its IUPAC name is (1,1-dioxothian-2-yl)-(4-fluoro-2,6-dimethylphenyl)methanone.

Molecular Properties

Compound Name(1,1-dioxothian-2-yl)-(4-fluoro-2,6-dimethylphenyl)methanone
PubChem CID106876995
Molecular FormulaC14H17FO3S
Molecular Weight284.35 g/mol
Exact Mass284.09
IUPAC Name(1,1-dioxothian-2-yl)-(4-fluoro-2,6-dimethylphenyl)methanone
SMILESCc1cc(F)cc(C)c1C(=O)C1CCCCS1(=O)=O
InChIInChI=1S/C14H17FO3S/c1-9-7-11(15)8-10(2)13(9)14(16)12-5-3-4-6-19(12,17)18/h7-8,12H,3-6H2,1-2H3
InChIKeyFINRTUUENUQHCB-UHFFFAOYSA-N
XLogP2.59
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,5-Dimethylphenyl)-2-(phenylsulfonyl)ethanone
CID 44437607
Isothiochroman-4-one, 2,2-dioxide
CID 583354
2-Nonylsulfinylnaphthalene-1,4-dione
CID 71652238
1-(4-Fluorophenyl)-2-(methylsulfonyl)-1-ethanone
CID 1488246
2-Pentylsulfinylnaphthalene-1,4-dione
CID 70599677
2-Ethylsulfinylnaphthalene-1,4-dione
CID 71654557
2-Propylsulfinylnaphthalene-1,4-dione
CID 71654558
2-Butylsulfinylnaphthalene-1,4-dione
CID 71654559
2-(Methylsulfonyl)-1-(2-(trifluoromethyl)phenyl)ethanone
CID 2775503
2-(Methylsulfonyl)-1-(3-(trifluoromethyl)phenyl)ethanone
CID 2775506
2-Hexylsulfinylnaphthalene-1,4-dione
CID 71652235
2-Heptylsulfinylnaphthalene-1,4-dione
CID 71652236

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothian-2-yl)-(4-fluoro-2,6-dimethylphenyl)methanone?
The IUPAC name of (1,1-dioxothian-2-yl)-(4-fluoro-2,6-dimethylphenyl)methanone (CID 106876995) is (1,1-dioxothian-2-yl)-(4-fluoro-2,6-dimethylphenyl)methanone.
What is the SMILES notation for (1,1-dioxothian-2-yl)-(4-fluoro-2,6-dimethylphenyl)methanone?
The canonical SMILES for (1,1-dioxothian-2-yl)-(4-fluoro-2,6-dimethylphenyl)methanone is Cc1cc(F)cc(C)c1C(=O)C1CCCCS1(=O)=O.
What is the InChIKey of (1,1-dioxothian-2-yl)-(4-fluoro-2,6-dimethylphenyl)methanone?
The InChIKey is FINRTUUENUQHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO3S/c1-9-7-11(15)8-10(2)13(9)14(16)12-5-3-4-6-19(12,17)18/h7-8,12H,3-6H2,1-2H3.
What are the key properties of (1,1-dioxothian-2-yl)-(4-fluoro-2,6-dimethylphenyl)methanone?
(1,1-dioxothian-2-yl)-(4-fluoro-2,6-dimethylphenyl)methanone has a molecular weight of 284.35 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothian-2-yl)-(4-fluoro-2,6-dimethylphenyl)methanone is sourced from PubChem (CID 106876995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).