2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylbutanethioamide

C9H16N2O3S2 — CID 79876303

IUPAC2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylbutanethioamide
SMILESCCC(C)(C(N)=S)N1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C9H16N2O3S2/c1-5-9(4,6(10)15)11-7(12)8(2,3)16(11,13)14/h5H2,1-4H3,(H2,10,15)
InChIKeyCKUBQOQKMRLQMY-UHFFFAOYSA-N
MW264.37 g/mol
LogP0.39
Rot. Bonds3

About 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylbutanethioamide

2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylbutanethioamide (PubChem CID 79876303) has the molecular formula C9H16N2O3S2 and a molecular weight of 264.37 g/mol. Its IUPAC name is 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylbutanethioamide.

Molecular Properties

Compound Name2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylbutanethioamide
PubChem CID79876303
Molecular FormulaC9H16N2O3S2
Molecular Weight264.37 g/mol
Exact Mass264.06
IUPAC Name2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylbutanethioamide
SMILESCCC(C)(C(N)=S)N1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C9H16N2O3S2/c1-5-9(4,6(10)15)11-7(12)8(2,3)16(11,13)14/h5H2,1-4H3,(H2,10,15)
InChIKeyCKUBQOQKMRLQMY-UHFFFAOYSA-N
XLogP0.39
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylbutanethioamide?
The IUPAC name of 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylbutanethioamide (CID 79876303) is 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylbutanethioamide.
What is the SMILES notation for 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylbutanethioamide?
The canonical SMILES for 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylbutanethioamide is CCC(C)(C(N)=S)N1C(=O)C(C)(C)S1(=O)=O.
What is the InChIKey of 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylbutanethioamide?
The InChIKey is CKUBQOQKMRLQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O3S2/c1-5-9(4,6(10)15)11-7(12)8(2,3)16(11,13)14/h5H2,1-4H3,(H2,10,15).
What are the key properties of 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylbutanethioamide?
2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylbutanethioamide has a molecular weight of 264.37 g/mol, XLogP of 0.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylbutanethioamide is sourced from PubChem (CID 79876303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).