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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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).