S-[(2S)-3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate

C12H21NO2S — CID 102211450

IUPACS-[(2S)-3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate
SMILESCC(=O)SC[C@@H](C)C(=O)N1[C@@H](C)CC[C@@H]1C
InChIInChI=1S/C12H21NO2S/c1-8(7-16-11(4)14)12(15)13-9(2)5-6-10(13)3/h8-10H,5-7H2,1-4H3/t8-,9+,10+/m1/s1
InChIKeyHCARKAHHZMQTLQ-UTLUCORTSA-N
MW243.37 g/mol
LogP2.30
Rot. Bonds3

About S-[(2S)-3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate

S-[(2S)-3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate (PubChem CID 102211450) has the molecular formula C12H21NO2S and a molecular weight of 243.37 g/mol. Its IUPAC name is S-[(2S)-3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate.

Molecular Properties

Compound NameS-[(2S)-3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate
PubChem CID102211450
Molecular FormulaC12H21NO2S
Molecular Weight243.37 g/mol
Exact Mass243.13
IUPAC NameS-[(2S)-3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate
SMILESCC(=O)SC[C@@H](C)C(=O)N1[C@@H](C)CC[C@@H]1C
InChIInChI=1S/C12H21NO2S/c1-8(7-16-11(4)14)12(15)13-9(2)5-6-10(13)3/h8-10H,5-7H2,1-4H3/t8-,9+,10+/m1/s1
InChIKeyHCARKAHHZMQTLQ-UTLUCORTSA-N
XLogP2.30
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.37
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-Dimethylpyrrolidin-1-yl)-3-(methylsulfanyl)propan-1-one
CID 145867154
1-[2-(Fluoromethyl)pyrrolidin-1-yl]-2-methylsulfanylpropan-1-one
CID 126792733
1-(4-Heptylsulfanylbutyl)-5-methylpyrrolidin-2-one
CID 14625995
S-[(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] ethanethioate
CID 14857880
(2R)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 18658879
1-(1-Butylsulfanylpropan-2-yl)pyrrolidin-2-one
CID 20458714
S-[3-(2-acetylpyrrolidin-1-yl)-2-methyl-3-oxopropyl] ethanethioate
CID 20659750
2-Methyl-3-methylsulfanyl-1-pyrrolidin-5-id-1-ylpropan-1-one;nobelium
CID 20659752
5-Methyl-1-(3-propylsulfanylpropyl)pyrrolidin-2-one
CID 20755509
2-Methyl-1-[4-(2-methylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one
CID 42773978
(2R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 56606164
S-[3-[(2R)-1-carbamoyl-2-methylpyrrolidin-1-ium-1-yl]-2-methyl-3-oxopropyl] ethanethioate
CID 56621931

Frequently Asked Questions

What is the IUPAC name of S-[(2S)-3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate?
The IUPAC name of S-[(2S)-3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate (CID 102211450) is S-[(2S)-3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate.
What is the SMILES notation for S-[(2S)-3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate?
The canonical SMILES for S-[(2S)-3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate is CC(=O)SC[C@@H](C)C(=O)N1[C@@H](C)CC[C@@H]1C.
What is the InChIKey of S-[(2S)-3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate?
The InChIKey is HCARKAHHZMQTLQ-UTLUCORTSA-N. The full InChI is InChI=1S/C12H21NO2S/c1-8(7-16-11(4)14)12(15)13-9(2)5-6-10(13)3/h8-10H,5-7H2,1-4H3/t8-,9+,10+/m1/s1.
What are the key properties of S-[(2S)-3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate?
S-[(2S)-3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate has a molecular weight of 243.37 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2S)-3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate is sourced from PubChem (CID 102211450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).