S-[(3S,5S)-5-[2-(dimethylsulfamoyl)ethylcarbamoyl]-1-methylpyrrolidin-3-yl] ethanethioate

C12H23N3O4S2 — CID 59904850

IUPACS-[(3S,5S)-5-[2-(dimethylsulfamoyl)ethylcarbamoyl]-1-methylpyrrolidin-3-yl] ethanethioate
SMILESCC(=O)S[C@H]1C[C@@H](C(=O)NCCS(=O)(=O)N(C)C)N(C)C1
InChIInChI=1S/C12H23N3O4S2/c1-9(16)20-10-7-11(15(4)8-10)12(17)13-5-6-21(18,19)14(2)3/h10-11H,5-8H2,1-4H3,(H,13,17)/t10-,11-/m0/s1
InChIKeyNNDCKHLQIBSIEU-QWRGUYRKSA-N
MW337.47 g/mol
LogP-0.65
Rot. Bonds6

About S-[(3S,5S)-5-[2-(dimethylsulfamoyl)ethylcarbamoyl]-1-methylpyrrolidin-3-yl] ethanethioate

S-[(3S,5S)-5-[2-(dimethylsulfamoyl)ethylcarbamoyl]-1-methylpyrrolidin-3-yl] ethanethioate (PubChem CID 59904850) has the molecular formula C12H23N3O4S2 and a molecular weight of 337.47 g/mol. Its IUPAC name is S-[(3S,5S)-5-[2-(dimethylsulfamoyl)ethylcarbamoyl]-1-methylpyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[(3S,5S)-5-[2-(dimethylsulfamoyl)ethylcarbamoyl]-1-methylpyrrolidin-3-yl] ethanethioate
PubChem CID59904850
Molecular FormulaC12H23N3O4S2
Molecular Weight337.47 g/mol
Exact Mass337.11
IUPAC NameS-[(3S,5S)-5-[2-(dimethylsulfamoyl)ethylcarbamoyl]-1-methylpyrrolidin-3-yl] ethanethioate
SMILESCC(=O)S[C@H]1C[C@@H](C(=O)NCCS(=O)(=O)N(C)C)N(C)C1
InChIInChI=1S/C12H23N3O4S2/c1-9(16)20-10-7-11(15(4)8-10)12(17)13-5-6-21(18,19)14(2)3/h10-11H,5-8H2,1-4H3,(H,13,17)/t10-,11-/m0/s1
InChIKeyNNDCKHLQIBSIEU-QWRGUYRKSA-N
XLogP-0.65
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 5-0.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-aminobutyryl-L-proline 3-methylthiopropylamide
CID 11666411
(2S)-1-acetyl-N-[3-[methylsulfonyl(propan-2-yl)amino]propyl]pyrrolidine-2-carboxamide
CID 53500657
Ac-Met-Pro-Cys-Gly-NH2
CID 155552601
5-{[(2S)-1-(ethylsulfonyl)tetrahydro-1H-pyrrol-2-yl]carbonyl}-1,5-diazacycloundecan-2-one
CID 110201475
(2S,4R)-4-amino-N,N-diethyl-1-[(methylsulfonyl)acetyl]pyrrolidine-2-carboxamide
CID 56709986
N-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-N-propan-2-ylbutane-1-sulfonamide
CID 164639979
(2S)-1-cyclopropyl-N-[(1-methylsulfonylcyclopropyl)methyl]pyrrolidine-2-carboxamide
CID 164641665
1-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 56012777
N-[2-(Methylsulfamoyl)ethyl]-1-(trifluoroacetyl)prolinamide
CID 110292924
N-(1,1-dioxothiolan-3-yl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 110343868
N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 110407079
N-(2-methylsulfonylethyl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 110424596

Frequently Asked Questions

What is the IUPAC name of S-[(3S,5S)-5-[2-(dimethylsulfamoyl)ethylcarbamoyl]-1-methylpyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[(3S,5S)-5-[2-(dimethylsulfamoyl)ethylcarbamoyl]-1-methylpyrrolidin-3-yl] ethanethioate (CID 59904850) is S-[(3S,5S)-5-[2-(dimethylsulfamoyl)ethylcarbamoyl]-1-methylpyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[(3S,5S)-5-[2-(dimethylsulfamoyl)ethylcarbamoyl]-1-methylpyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[(3S,5S)-5-[2-(dimethylsulfamoyl)ethylcarbamoyl]-1-methylpyrrolidin-3-yl] ethanethioate is CC(=O)S[C@H]1C[C@@H](C(=O)NCCS(=O)(=O)N(C)C)N(C)C1.
What is the InChIKey of S-[(3S,5S)-5-[2-(dimethylsulfamoyl)ethylcarbamoyl]-1-methylpyrrolidin-3-yl] ethanethioate?
The InChIKey is NNDCKHLQIBSIEU-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H23N3O4S2/c1-9(16)20-10-7-11(15(4)8-10)12(17)13-5-6-21(18,19)14(2)3/h10-11H,5-8H2,1-4H3,(H,13,17)/t10-,11-/m0/s1.
What are the key properties of S-[(3S,5S)-5-[2-(dimethylsulfamoyl)ethylcarbamoyl]-1-methylpyrrolidin-3-yl] ethanethioate?
S-[(3S,5S)-5-[2-(dimethylsulfamoyl)ethylcarbamoyl]-1-methylpyrrolidin-3-yl] ethanethioate has a molecular weight of 337.47 g/mol, XLogP of -0.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(3S,5S)-5-[2-(dimethylsulfamoyl)ethylcarbamoyl]-1-methylpyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 59904850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).