S-[1-(2-hydroxy-2-methylpropyl)-5-oxopyrrolidin-3-yl] ethanethioate

C10H17NO3S — CID 168704711

IUPACS-[1-(2-hydroxy-2-methylpropyl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(CC(C)(C)O)C1
InChIInChI=1S/C10H17NO3S/c1-7(12)15-8-4-9(13)11(5-8)6-10(2,3)14/h8,14H,4-6H2,1-3H3
InChIKeyAWJPQRAEWFAWCQ-UHFFFAOYSA-N
MW231.32 g/mol
LogP0.64
Rot. Bonds3

About S-[1-(2-hydroxy-2-methylpropyl)-5-oxopyrrolidin-3-yl] ethanethioate

S-[1-(2-hydroxy-2-methylpropyl)-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168704711) has the molecular formula C10H17NO3S and a molecular weight of 231.32 g/mol. Its IUPAC name is S-[1-(2-hydroxy-2-methylpropyl)-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-(2-hydroxy-2-methylpropyl)-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168704711
Molecular FormulaC10H17NO3S
Molecular Weight231.32 g/mol
Exact Mass231.09
IUPAC NameS-[1-(2-hydroxy-2-methylpropyl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(CC(C)(C)O)C1
InChIInChI=1S/C10H17NO3S/c1-7(12)15-8-4-9(13)11(5-8)6-10(2,3)14/h8,14H,4-6H2,1-3H3
InChIKeyAWJPQRAEWFAWCQ-UHFFFAOYSA-N
XLogP0.64
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(Propylthio)propyl]-2-pyrrolidinone
CID 129806510
2-Butylsulfanyl-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one
CID 72002151
(2S)-2-butylsulfanyl-1-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one
CID 96449103
(2R)-2-butylsulfanyl-1-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one
CID 96449104
(2S)-2-butylsulfanyl-1-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one
CID 96449105
(2R)-2-butylsulfanyl-1-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one
CID 96449106
1-(2-Propylsulfanylethyl)pyrrolidin-2-one
CID 54110928
1-Ethyl-4-propylsulfanylpyrrolidin-2-one
CID 68238186
4-(2,2-Dimethylpropylsulfanyl)-1-ethylpyrrolidin-2-one
CID 68342510
1-(2-Hydroxy-3-methylsulfanylpropyl)pyrrolidin-2-one;hydrochloride
CID 70616832
Ethane;1-ethyl-4-ethylsulfanylpyrrolidin-2-one
CID 91415588
3-Hydroxy-3-methyl-1-(2-methylsulfanylbutan-2-yl)pyrrolidin-2-one
CID 123643672

Frequently Asked Questions

What is the IUPAC name of S-[1-(2-hydroxy-2-methylpropyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-(2-hydroxy-2-methylpropyl)-5-oxopyrrolidin-3-yl] ethanethioate (CID 168704711) is S-[1-(2-hydroxy-2-methylpropyl)-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-(2-hydroxy-2-methylpropyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-(2-hydroxy-2-methylpropyl)-5-oxopyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(CC(C)(C)O)C1.
What is the InChIKey of S-[1-(2-hydroxy-2-methylpropyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is AWJPQRAEWFAWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3S/c1-7(12)15-8-4-9(13)11(5-8)6-10(2,3)14/h8,14H,4-6H2,1-3H3.
What are the key properties of S-[1-(2-hydroxy-2-methylpropyl)-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-(2-hydroxy-2-methylpropyl)-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 231.32 g/mol, XLogP of 0.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(2-hydroxy-2-methylpropyl)-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168704711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).