1-tert-butyl-5-hydroxy-4-sulfanylpyrrolidin-2-one

C8H15NO2S — CID 122609161

IUPAC1-tert-butyl-5-hydroxy-4-sulfanylpyrrolidin-2-one
SMILESCC(C)(C)N1C(=O)CC(S)C1O
InChIInChI=1S/C8H15NO2S/c1-8(2,3)9-6(10)4-5(12)7(9)11/h5,7,11-12H,4H2,1-3H3
InChIKeyLABFSTFEYSXFBD-UHFFFAOYSA-N
MW189.28 g/mol
LogP0.63
Rot. Bonds

About 1-tert-butyl-5-hydroxy-4-sulfanylpyrrolidin-2-one

1-tert-butyl-5-hydroxy-4-sulfanylpyrrolidin-2-one (PubChem CID 122609161) has the molecular formula C8H15NO2S and a molecular weight of 189.28 g/mol. Its IUPAC name is 1-tert-butyl-5-hydroxy-4-sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-tert-butyl-5-hydroxy-4-sulfanylpyrrolidin-2-one
PubChem CID122609161
Molecular FormulaC8H15NO2S
Molecular Weight189.28 g/mol
Exact Mass189.08
IUPAC Name1-tert-butyl-5-hydroxy-4-sulfanylpyrrolidin-2-one
SMILESCC(C)(C)N1C(=O)CC(S)C1O
InChIInChI=1S/C8H15NO2S/c1-8(2,3)9-6(10)4-5(12)7(9)11/h5,7,11-12H,4H2,1-3H3
InChIKeyLABFSTFEYSXFBD-UHFFFAOYSA-N
XLogP0.63
TPSA40.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 50.63
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

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CID 122607173
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CID 122609163
CID 122609163
CID 123286730
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CID 123795324
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CID 123797907
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CID 124036449
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CID 126671046
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CID 126719174
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CID 130219345
CID 130219345

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-hydroxy-4-sulfanylpyrrolidin-2-one?
The IUPAC name of 1-tert-butyl-5-hydroxy-4-sulfanylpyrrolidin-2-one (CID 122609161) is 1-tert-butyl-5-hydroxy-4-sulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-tert-butyl-5-hydroxy-4-sulfanylpyrrolidin-2-one?
The canonical SMILES for 1-tert-butyl-5-hydroxy-4-sulfanylpyrrolidin-2-one is CC(C)(C)N1C(=O)CC(S)C1O.
What is the InChIKey of 1-tert-butyl-5-hydroxy-4-sulfanylpyrrolidin-2-one?
The InChIKey is LABFSTFEYSXFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2S/c1-8(2,3)9-6(10)4-5(12)7(9)11/h5,7,11-12H,4H2,1-3H3.
What are the key properties of 1-tert-butyl-5-hydroxy-4-sulfanylpyrrolidin-2-one?
1-tert-butyl-5-hydroxy-4-sulfanylpyrrolidin-2-one has a molecular weight of 189.28 g/mol, XLogP of 0.63, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-hydroxy-4-sulfanylpyrrolidin-2-one is sourced from PubChem (CID 122609161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).