2-methyl-1-(2-methylsulfanylpyrrolidin-1-yl)-3-sulfanylpropan-1-one

C9H17NOS2 — CID 167189729

IUPAC2-methyl-1-(2-methylsulfanylpyrrolidin-1-yl)-3-sulfanylpropan-1-one
SMILESCSC1CCCN1C(=O)C(C)CS
InChIInChI=1S/C9H17NOS2/c1-7(6-12)9(11)10-5-3-4-8(10)13-2/h7-8,12H,3-6H2,1-2H3
InChIKeyAALWRPGMWHHXTI-UHFFFAOYSA-N
MW219.37 g/mol
LogP1.86
Rot. Bonds3

About 2-methyl-1-(2-methylsulfanylpyrrolidin-1-yl)-3-sulfanylpropan-1-one

2-methyl-1-(2-methylsulfanylpyrrolidin-1-yl)-3-sulfanylpropan-1-one (PubChem CID 167189729) has the molecular formula C9H17NOS2 and a molecular weight of 219.37 g/mol. Its IUPAC name is 2-methyl-1-(2-methylsulfanylpyrrolidin-1-yl)-3-sulfanylpropan-1-one.

Molecular Properties

Compound Name2-methyl-1-(2-methylsulfanylpyrrolidin-1-yl)-3-sulfanylpropan-1-one
PubChem CID167189729
Molecular FormulaC9H17NOS2
Molecular Weight219.37 g/mol
Exact Mass219.08
IUPAC Name2-methyl-1-(2-methylsulfanylpyrrolidin-1-yl)-3-sulfanylpropan-1-one
SMILESCSC1CCCN1C(=O)C(C)CS
InChIInChI=1S/C9H17NOS2/c1-7(6-12)9(11)10-5-3-4-8(10)13-2/h7-8,12H,3-6H2,1-2H3
InChIKeyAALWRPGMWHHXTI-UHFFFAOYSA-N
XLogP1.86
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.37
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carbaldehyde
CID 173434438
sodium 1-(2-methyl-3-sulfanylpropanoyl)piperidine-2-carboxylate
CID 88787958
1-[(2S)-2-methyl-3-methylsulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 69024152
methyl 1-(2-methyl-3-methylsulfanylpropanoyl)pyrrolidine-2-carboxylate
CID 551045
1-[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18218337
1-(2-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 16781860
(2S)-2-[[(2S)-3-hydroxy-2-[[(2R)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 57296297
(2S,4R)-4-cyclohexyl-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 10086124
(2S)-2-[[(2S)-1-[3-[[3-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid;(2S)-2-[[(2S)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 88764413
3-amino-1-(2,3-dimethylpiperidin-1-yl)-2-methylpropan-1-one
CID 55211075
S-[3-[(2S)-2-formylpyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate
CID 22814478
(2S)-1-[(2S)-3-[[(2S)-3-[(2S)-2-carboxypyrrolidin-1-yl]-2-methyl-3-oxopropyl]diselanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
CID 53343050

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methylsulfanylpyrrolidin-1-yl)-3-sulfanylpropan-1-one?
The IUPAC name of 2-methyl-1-(2-methylsulfanylpyrrolidin-1-yl)-3-sulfanylpropan-1-one (CID 167189729) is 2-methyl-1-(2-methylsulfanylpyrrolidin-1-yl)-3-sulfanylpropan-1-one.
What is the SMILES notation for 2-methyl-1-(2-methylsulfanylpyrrolidin-1-yl)-3-sulfanylpropan-1-one?
The canonical SMILES for 2-methyl-1-(2-methylsulfanylpyrrolidin-1-yl)-3-sulfanylpropan-1-one is CSC1CCCN1C(=O)C(C)CS.
What is the InChIKey of 2-methyl-1-(2-methylsulfanylpyrrolidin-1-yl)-3-sulfanylpropan-1-one?
The InChIKey is AALWRPGMWHHXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NOS2/c1-7(6-12)9(11)10-5-3-4-8(10)13-2/h7-8,12H,3-6H2,1-2H3.
What are the key properties of 2-methyl-1-(2-methylsulfanylpyrrolidin-1-yl)-3-sulfanylpropan-1-one?
2-methyl-1-(2-methylsulfanylpyrrolidin-1-yl)-3-sulfanylpropan-1-one has a molecular weight of 219.37 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methylsulfanylpyrrolidin-1-yl)-3-sulfanylpropan-1-one is sourced from PubChem (CID 167189729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).