2,2-dimethyl-1,1-dioxo-6-phenylthian-4-one

C13H16O3S — CID 13480526

IUPAC2,2-dimethyl-1,1-dioxo-6-phenylthian-4-one
SMILESCC1(C)CC(=O)CC(c2ccccc2)S1(=O)=O
InChIInChI=1S/C13H16O3S/c1-13(2)9-11(14)8-12(17(13,15)16)10-6-4-3-5-7-10/h3-7,12H,8-9H2,1-2H3
InChIKeyFOTZYJCKUMDPLG-UHFFFAOYSA-N
MW252.33 g/mol
LogP2.28
Rot. Bonds1

About 2,2-dimethyl-1,1-dioxo-6-phenylthian-4-one

2,2-dimethyl-1,1-dioxo-6-phenylthian-4-one (PubChem CID 13480526) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is 2,2-dimethyl-1,1-dioxo-6-phenylthian-4-one.

Molecular Properties

Compound Name2,2-dimethyl-1,1-dioxo-6-phenylthian-4-one
PubChem CID13480526
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Name2,2-dimethyl-1,1-dioxo-6-phenylthian-4-one
SMILESCC1(C)CC(=O)CC(c2ccccc2)S1(=O)=O
InChIInChI=1S/C13H16O3S/c1-13(2)9-11(14)8-12(17(13,15)16)10-6-4-3-5-7-10/h3-7,12H,8-9H2,1-2H3
InChIKeyFOTZYJCKUMDPLG-UHFFFAOYSA-N
XLogP2.28
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(7R,11R)-3,3-dimethyl-7,11-diphenylspiro[5.5]undecane-1,5,9-trione
CID 92982423
(1S,5S)-1-phenylbicyclo[3.1.0]hexan-3-one
CID 135055522
(1R,5R)-1-phenylbicyclo[3.1.0]hexan-3-one
CID 102073453
cis-(3R,4R)-3-methyl-4-phenyl-3-(1-phenylethenyl)cyclopentan-1-one
CID 101083109
1-methyl-4-oxo-2,6-diphenylcyclohexane-1-carbonitrile
CID 69303844
5-(4-phenylphenyl)cyclohexane-1,3-dione
CID 53427253
4,4-dimethyl-2-phenylcyclopentan-1-one
CID 11106110
2,4,6-triphenylthiane 1,1-dioxide
CID 15620369
5-methyl-5-phenylcyclohexane-1,3-dione
CID 21286276
1,2,2-trimethyl-5-phenylpyrrolidin-3-one
CID 6420665
2,2-diethyl-3-(4-phenylphenyl)cyclobutan-1-one
CID 81416301
(1R,4R,5S)-4,5-dimethyl-4-phenylbicyclo[3.1.0]hexan-2-one
CID 13026622

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1,1-dioxo-6-phenylthian-4-one?
The IUPAC name of 2,2-dimethyl-1,1-dioxo-6-phenylthian-4-one (CID 13480526) is 2,2-dimethyl-1,1-dioxo-6-phenylthian-4-one.
What is the SMILES notation for 2,2-dimethyl-1,1-dioxo-6-phenylthian-4-one?
The canonical SMILES for 2,2-dimethyl-1,1-dioxo-6-phenylthian-4-one is CC1(C)CC(=O)CC(c2ccccc2)S1(=O)=O.
What is the InChIKey of 2,2-dimethyl-1,1-dioxo-6-phenylthian-4-one?
The InChIKey is FOTZYJCKUMDPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-13(2)9-11(14)8-12(17(13,15)16)10-6-4-3-5-7-10/h3-7,12H,8-9H2,1-2H3.
What are the key properties of 2,2-dimethyl-1,1-dioxo-6-phenylthian-4-one?
2,2-dimethyl-1,1-dioxo-6-phenylthian-4-one has a molecular weight of 252.33 g/mol, XLogP of 2.28, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1,1-dioxo-6-phenylthian-4-one is sourced from PubChem (CID 13480526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).