3-(2,2-dimethylpropyl)-2-hydroxy-1-sulfanyl-2H-pyrrol-5-one

C9H15NO2S — CID 90849715

IUPAC3-(2,2-dimethylpropyl)-2-hydroxy-1-sulfanyl-2H-pyrrol-5-one
SMILESCC(C)(C)CC1=CC(=O)N(S)C1O
InChIInChI=1S/C9H15NO2S/c1-9(2,3)5-6-4-7(11)10(13)8(6)12/h4,8,12-13H,5H2,1-3H3
InChIKeyVUJANIPLPDCFRU-UHFFFAOYSA-N
MW201.29 g/mol
LogP1.35
Rot. Bonds1

About 3-(2,2-dimethylpropyl)-2-hydroxy-1-sulfanyl-2H-pyrrol-5-one

3-(2,2-dimethylpropyl)-2-hydroxy-1-sulfanyl-2H-pyrrol-5-one (PubChem CID 90849715) has the molecular formula C9H15NO2S and a molecular weight of 201.29 g/mol. Its IUPAC name is 3-(2,2-dimethylpropyl)-2-hydroxy-1-sulfanyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(2,2-dimethylpropyl)-2-hydroxy-1-sulfanyl-2H-pyrrol-5-one
PubChem CID90849715
Molecular FormulaC9H15NO2S
Molecular Weight201.29 g/mol
Exact Mass201.08
IUPAC Name3-(2,2-dimethylpropyl)-2-hydroxy-1-sulfanyl-2H-pyrrol-5-one
SMILESCC(C)(C)CC1=CC(=O)N(S)C1O
InChIInChI=1S/C9H15NO2S/c1-9(2,3)5-6-4-7(11)10(13)8(6)12/h4,8,12-13H,5H2,1-3H3
InChIKeyVUJANIPLPDCFRU-UHFFFAOYSA-N
XLogP1.35
TPSA40.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-hydroxy-3-(2-methylpropyl)-2H-pyrrol-5-one
CID 90781366
3-tert-butyl-2-hydroxy-1-methyl-2H-pyrrol-5-one
CID 135170749

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropyl)-2-hydroxy-1-sulfanyl-2H-pyrrol-5-one?
The IUPAC name of 3-(2,2-dimethylpropyl)-2-hydroxy-1-sulfanyl-2H-pyrrol-5-one (CID 90849715) is 3-(2,2-dimethylpropyl)-2-hydroxy-1-sulfanyl-2H-pyrrol-5-one.
What is the SMILES notation for 3-(2,2-dimethylpropyl)-2-hydroxy-1-sulfanyl-2H-pyrrol-5-one?
The canonical SMILES for 3-(2,2-dimethylpropyl)-2-hydroxy-1-sulfanyl-2H-pyrrol-5-one is CC(C)(C)CC1=CC(=O)N(S)C1O.
What is the InChIKey of 3-(2,2-dimethylpropyl)-2-hydroxy-1-sulfanyl-2H-pyrrol-5-one?
The InChIKey is VUJANIPLPDCFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2S/c1-9(2,3)5-6-4-7(11)10(13)8(6)12/h4,8,12-13H,5H2,1-3H3.
What are the key properties of 3-(2,2-dimethylpropyl)-2-hydroxy-1-sulfanyl-2H-pyrrol-5-one?
3-(2,2-dimethylpropyl)-2-hydroxy-1-sulfanyl-2H-pyrrol-5-one has a molecular weight of 201.29 g/mol, XLogP of 1.35, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropyl)-2-hydroxy-1-sulfanyl-2H-pyrrol-5-one is sourced from PubChem (CID 90849715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).