3-(2,2-dimethylthietan-3-yl)-2-methylimidazolidin-4-one

C9H16N2OS — CID 127013463

IUPAC3-(2,2-dimethylthietan-3-yl)-2-methylimidazolidin-4-one
SMILESCC1NCC(=O)N1C1CSC1(C)C
InChIInChI=1S/C9H16N2OS/c1-6-10-4-8(12)11(6)7-5-13-9(7,2)3/h6-7,10H,4-5H2,1-3H3
InChIKeyPIHKYCFWALEVHS-UHFFFAOYSA-N
MW200.31 g/mol
LogP0.66
Rot. Bonds1

About 3-(2,2-dimethylthietan-3-yl)-2-methylimidazolidin-4-one

3-(2,2-dimethylthietan-3-yl)-2-methylimidazolidin-4-one (PubChem CID 127013463) has the molecular formula C9H16N2OS and a molecular weight of 200.31 g/mol. Its IUPAC name is 3-(2,2-dimethylthietan-3-yl)-2-methylimidazolidin-4-one.

Molecular Properties

Compound Name3-(2,2-dimethylthietan-3-yl)-2-methylimidazolidin-4-one
PubChem CID127013463
Molecular FormulaC9H16N2OS
Molecular Weight200.31 g/mol
Exact Mass200.10
IUPAC Name3-(2,2-dimethylthietan-3-yl)-2-methylimidazolidin-4-one
SMILESCC1NCC(=O)N1C1CSC1(C)C
InChIInChI=1S/C9H16N2OS/c1-6-10-4-8(12)11(6)7-5-13-9(7,2)3/h6-7,10H,4-5H2,1-3H3
InChIKeyPIHKYCFWALEVHS-UHFFFAOYSA-N
XLogP0.66
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.31
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylthietan-3-yl)-2-methylimidazolidin-4-one?
The IUPAC name of 3-(2,2-dimethylthietan-3-yl)-2-methylimidazolidin-4-one (CID 127013463) is 3-(2,2-dimethylthietan-3-yl)-2-methylimidazolidin-4-one.
What is the SMILES notation for 3-(2,2-dimethylthietan-3-yl)-2-methylimidazolidin-4-one?
The canonical SMILES for 3-(2,2-dimethylthietan-3-yl)-2-methylimidazolidin-4-one is CC1NCC(=O)N1C1CSC1(C)C.
What is the InChIKey of 3-(2,2-dimethylthietan-3-yl)-2-methylimidazolidin-4-one?
The InChIKey is PIHKYCFWALEVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2OS/c1-6-10-4-8(12)11(6)7-5-13-9(7,2)3/h6-7,10H,4-5H2,1-3H3.
What are the key properties of 3-(2,2-dimethylthietan-3-yl)-2-methylimidazolidin-4-one?
3-(2,2-dimethylthietan-3-yl)-2-methylimidazolidin-4-one has a molecular weight of 200.31 g/mol, XLogP of 0.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylthietan-3-yl)-2-methylimidazolidin-4-one is sourced from PubChem (CID 127013463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).