4,4-dimethyl-2-(3-methylphenyl)-1,1-dioxo-1,2-thiazolidin-3-one

C12H15NO3S — CID 82088217

IUPAC4,4-dimethyl-2-(3-methylphenyl)-1,1-dioxo-1,2-thiazolidin-3-one
SMILESCc1cccc(N2C(=O)C(C)(C)CS2(=O)=O)c1
InChIInChI=1S/C12H15NO3S/c1-9-5-4-6-10(7-9)13-11(14)12(2,3)8-17(13,15)16/h4-7H,8H2,1-3H3
InChIKeyALHGQRKMNRWJEH-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.70
Rot. Bonds1

About 4,4-dimethyl-2-(3-methylphenyl)-1,1-dioxo-1,2-thiazolidin-3-one

4,4-dimethyl-2-(3-methylphenyl)-1,1-dioxo-1,2-thiazolidin-3-one (PubChem CID 82088217) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 4,4-dimethyl-2-(3-methylphenyl)-1,1-dioxo-1,2-thiazolidin-3-one.

Molecular Properties

Compound Name4,4-dimethyl-2-(3-methylphenyl)-1,1-dioxo-1,2-thiazolidin-3-one
PubChem CID82088217
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name4,4-dimethyl-2-(3-methylphenyl)-1,1-dioxo-1,2-thiazolidin-3-one
SMILESCc1cccc(N2C(=O)C(C)(C)CS2(=O)=O)c1
InChIInChI=1S/C12H15NO3S/c1-9-5-4-6-10(7-9)13-11(14)12(2,3)8-17(13,15)16/h4-7H,8H2,1-3H3
InChIKeyALHGQRKMNRWJEH-UHFFFAOYSA-N
XLogP1.70
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-(3-methylphenyl)-1,1-dioxo-1,2-thiazolidin-3-one?
The IUPAC name of 4,4-dimethyl-2-(3-methylphenyl)-1,1-dioxo-1,2-thiazolidin-3-one (CID 82088217) is 4,4-dimethyl-2-(3-methylphenyl)-1,1-dioxo-1,2-thiazolidin-3-one.
What is the SMILES notation for 4,4-dimethyl-2-(3-methylphenyl)-1,1-dioxo-1,2-thiazolidin-3-one?
The canonical SMILES for 4,4-dimethyl-2-(3-methylphenyl)-1,1-dioxo-1,2-thiazolidin-3-one is Cc1cccc(N2C(=O)C(C)(C)CS2(=O)=O)c1.
What is the InChIKey of 4,4-dimethyl-2-(3-methylphenyl)-1,1-dioxo-1,2-thiazolidin-3-one?
The InChIKey is ALHGQRKMNRWJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-9-5-4-6-10(7-9)13-11(14)12(2,3)8-17(13,15)16/h4-7H,8H2,1-3H3.
What are the key properties of 4,4-dimethyl-2-(3-methylphenyl)-1,1-dioxo-1,2-thiazolidin-3-one?
4,4-dimethyl-2-(3-methylphenyl)-1,1-dioxo-1,2-thiazolidin-3-one has a molecular weight of 253.32 g/mol, XLogP of 1.70, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-(3-methylphenyl)-1,1-dioxo-1,2-thiazolidin-3-one is sourced from PubChem (CID 82088217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).