3-butyl-2,3-dimethyl-1,1-dioxo-1,2-thiazolidin-4-one

C9H17NO3S — CID 165475297

IUPAC3-butyl-2,3-dimethyl-1,1-dioxo-1,2-thiazolidin-4-one
SMILESCCCCC1(C)C(=O)CS(=O)(=O)N1C
InChIInChI=1S/C9H17NO3S/c1-4-5-6-9(2)8(11)7-14(12,13)10(9)3/h4-7H2,1-3H3
InChIKeySQOOCUVREFXLJX-UHFFFAOYSA-N
MW219.31 g/mol
LogP0.78
Rot. Bonds3

About 3-butyl-2,3-dimethyl-1,1-dioxo-1,2-thiazolidin-4-one

3-butyl-2,3-dimethyl-1,1-dioxo-1,2-thiazolidin-4-one (PubChem CID 165475297) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 3-butyl-2,3-dimethyl-1,1-dioxo-1,2-thiazolidin-4-one.

Molecular Properties

Compound Name3-butyl-2,3-dimethyl-1,1-dioxo-1,2-thiazolidin-4-one
PubChem CID165475297
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC Name3-butyl-2,3-dimethyl-1,1-dioxo-1,2-thiazolidin-4-one
SMILESCCCCC1(C)C(=O)CS(=O)(=O)N1C
InChIInChI=1S/C9H17NO3S/c1-4-5-6-9(2)8(11)7-14(12,13)10(9)3/h4-7H2,1-3H3
InChIKeySQOOCUVREFXLJX-UHFFFAOYSA-N
XLogP0.78
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-2,3-dimethyl-1,1-dioxo-1,2-thiazolidin-4-one?
The IUPAC name of 3-butyl-2,3-dimethyl-1,1-dioxo-1,2-thiazolidin-4-one (CID 165475297) is 3-butyl-2,3-dimethyl-1,1-dioxo-1,2-thiazolidin-4-one.
What is the SMILES notation for 3-butyl-2,3-dimethyl-1,1-dioxo-1,2-thiazolidin-4-one?
The canonical SMILES for 3-butyl-2,3-dimethyl-1,1-dioxo-1,2-thiazolidin-4-one is CCCCC1(C)C(=O)CS(=O)(=O)N1C.
What is the InChIKey of 3-butyl-2,3-dimethyl-1,1-dioxo-1,2-thiazolidin-4-one?
The InChIKey is SQOOCUVREFXLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3S/c1-4-5-6-9(2)8(11)7-14(12,13)10(9)3/h4-7H2,1-3H3.
What are the key properties of 3-butyl-2,3-dimethyl-1,1-dioxo-1,2-thiazolidin-4-one?
3-butyl-2,3-dimethyl-1,1-dioxo-1,2-thiazolidin-4-one has a molecular weight of 219.31 g/mol, XLogP of 0.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2,3-dimethyl-1,1-dioxo-1,2-thiazolidin-4-one is sourced from PubChem (CID 165475297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).