(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioic S-acid

C12H19NO3S — CID 18738671

IUPAC(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioic S-acid
SMILESCCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)S
InChIInChI=1S/C12H19NO3S/c1-4-12(2,3)9(14)10(15)13-7-5-6-8(13)11(16)17/h8H,4-7H2,1-3H3,(H,16,17)/t8-/m0/s1
InChIKeyCTPVIWLJVWJSNN-QMMMGPOBSA-N
MW257.35 g/mol
LogP1.44
Rot. Bonds4

About (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioic S-acid

(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioic S-acid (PubChem CID 18738671) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioic S-acid.

Molecular Properties

Compound Name(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioic S-acid
PubChem CID18738671
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioic S-acid
SMILESCCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)S
InChIInChI=1S/C12H19NO3S/c1-4-12(2,3)9(14)10(15)13-7-5-6-8(13)11(16)17/h8H,4-7H2,1-3H3,(H,16,17)/t8-/m0/s1
InChIKeyCTPVIWLJVWJSNN-QMMMGPOBSA-N
XLogP1.44
TPSA54.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N'-methylpyrrolidine-2-carbohydrazide
CID 142038755
propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
CID 86586326
3,3-dimethyl-1-[(2S)-2-[4-phenyl-2-(2-phenylethyl)butanoyl]pyrrolidin-1-yl]pentane-1,2-dione
CID 58648553
3-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]propanenitrile
CID 58958668
S-[3-(4-chlorophenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate
CID 11811664
1,7-diphenylheptan-4-yl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
CID 21027760
3-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-4-methylpyrrole-2,5-dione
CID 58958720
3,3-dimethyl-1-[2-[4-phenyl-2-(2-phenylethyl)butanoyl]piperidin-1-yl]pentane-1,2-dione
CID 22064765
O-(4-phenylbutyl) (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate
CID 57242116
5-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylic acid
CID 58958688
3,3-dimethyl-1-[(2S)-2-(4-pyridin-3-ylpent-4-enoyl)pyrrolidin-1-yl]pentane-1,2-dione
CID 11810430
1-[2-(5,6-dimethoxybenzimidazole-1-carbonyl)pyrrolidin-1-yl]-3,3-dimethylpentane-1,2-dione
CID 15981161

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioic S-acid?
The IUPAC name of (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioic S-acid (CID 18738671) is (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioic S-acid.
What is the SMILES notation for (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioic S-acid?
The canonical SMILES for (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioic S-acid is CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)S.
What is the InChIKey of (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioic S-acid?
The InChIKey is CTPVIWLJVWJSNN-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-4-12(2,3)9(14)10(15)13-7-5-6-8(13)11(16)17/h8H,4-7H2,1-3H3,(H,16,17)/t8-/m0/s1.
What are the key properties of (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioic S-acid?
(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioic S-acid has a molecular weight of 257.35 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioic S-acid is sourced from PubChem (CID 18738671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).