3-(3,3-dimethyl-2-oxobutyl)-1,3-thiazol-2-one

C9H13NO2S — CID 63312753

IUPAC3-(3,3-dimethyl-2-oxobutyl)-1,3-thiazol-2-one
SMILESCC(C)(C)C(=O)Cn1ccsc1=O
InChIInChI=1S/C9H13NO2S/c1-9(2,3)7(11)6-10-4-5-13-8(10)12/h4-5H,6H2,1-3H3
InChIKeyFFRKTLUMWPLCFA-UHFFFAOYSA-N
MW199.27 g/mol
LogP1.52
Rot. Bonds2

About 3-(3,3-dimethyl-2-oxobutyl)-1,3-thiazol-2-one

3-(3,3-dimethyl-2-oxobutyl)-1,3-thiazol-2-one (PubChem CID 63312753) has the molecular formula C9H13NO2S and a molecular weight of 199.27 g/mol. Its IUPAC name is 3-(3,3-dimethyl-2-oxobutyl)-1,3-thiazol-2-one.

Molecular Properties

Compound Name3-(3,3-dimethyl-2-oxobutyl)-1,3-thiazol-2-one
PubChem CID63312753
Molecular FormulaC9H13NO2S
Molecular Weight199.27 g/mol
Exact Mass199.07
IUPAC Name3-(3,3-dimethyl-2-oxobutyl)-1,3-thiazol-2-one
SMILESCC(C)(C)C(=O)Cn1ccsc1=O
InChIInChI=1S/C9H13NO2S/c1-9(2,3)7(11)6-10-4-5-13-8(10)12/h4-5H,6H2,1-3H3
InChIKeyFFRKTLUMWPLCFA-UHFFFAOYSA-N
XLogP1.52
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.27
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethyl-2-oxobutyl)-1,3-thiazol-2-one?
The IUPAC name of 3-(3,3-dimethyl-2-oxobutyl)-1,3-thiazol-2-one (CID 63312753) is 3-(3,3-dimethyl-2-oxobutyl)-1,3-thiazol-2-one.
What is the SMILES notation for 3-(3,3-dimethyl-2-oxobutyl)-1,3-thiazol-2-one?
The canonical SMILES for 3-(3,3-dimethyl-2-oxobutyl)-1,3-thiazol-2-one is CC(C)(C)C(=O)Cn1ccsc1=O.
What is the InChIKey of 3-(3,3-dimethyl-2-oxobutyl)-1,3-thiazol-2-one?
The InChIKey is FFRKTLUMWPLCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S/c1-9(2,3)7(11)6-10-4-5-13-8(10)12/h4-5H,6H2,1-3H3.
What are the key properties of 3-(3,3-dimethyl-2-oxobutyl)-1,3-thiazol-2-one?
3-(3,3-dimethyl-2-oxobutyl)-1,3-thiazol-2-one has a molecular weight of 199.27 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethyl-2-oxobutyl)-1,3-thiazol-2-one is sourced from PubChem (CID 63312753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).