3,3-dimethyl-1-[2-(5-sulfanylidene-2H-tetrazol-1-yl)pyrrolidin-1-yl]pentane-1,2-dione

C12H19N5O2S — CID 58958734

IUPAC3,3-dimethyl-1-[2-(5-sulfanylidene-2H-tetrazol-1-yl)pyrrolidin-1-yl]pentane-1,2-dione
SMILESCCC(C)(C)C(=O)C(=O)N1CCCC1n1[nH]nnc1=S
InChIInChI=1S/C12H19N5O2S/c1-4-12(2,3)9(18)10(19)16-7-5-6-8(16)17-11(20)13-14-15-17/h8H,4-7H2,1-3H3,(H,13,15,20)
InChIKeyAKQPZEFEAFLVNB-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.46
Rot. Bonds4

About 3,3-dimethyl-1-[2-(5-sulfanylidene-2H-tetrazol-1-yl)pyrrolidin-1-yl]pentane-1,2-dione

3,3-dimethyl-1-[2-(5-sulfanylidene-2H-tetrazol-1-yl)pyrrolidin-1-yl]pentane-1,2-dione (PubChem CID 58958734) has the molecular formula C12H19N5O2S and a molecular weight of 297.38 g/mol. Its IUPAC name is 3,3-dimethyl-1-[2-(5-sulfanylidene-2H-tetrazol-1-yl)pyrrolidin-1-yl]pentane-1,2-dione.

Molecular Properties

Compound Name3,3-dimethyl-1-[2-(5-sulfanylidene-2H-tetrazol-1-yl)pyrrolidin-1-yl]pentane-1,2-dione
PubChem CID58958734
Molecular FormulaC12H19N5O2S
Molecular Weight297.38 g/mol
Exact Mass297.13
IUPAC Name3,3-dimethyl-1-[2-(5-sulfanylidene-2H-tetrazol-1-yl)pyrrolidin-1-yl]pentane-1,2-dione
SMILESCCC(C)(C)C(=O)C(=O)N1CCCC1n1[nH]nnc1=S
InChIInChI=1S/C12H19N5O2S/c1-4-12(2,3)9(18)10(19)16-7-5-6-8(16)17-11(20)13-14-15-17/h8H,4-7H2,1-3H3,(H,13,15,20)
InChIKeyAKQPZEFEAFLVNB-UHFFFAOYSA-N
XLogP1.46
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylic acid
CID 58958688
3-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-4-methylpyrrole-2,5-dione
CID 58958720
(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioic S-acid
CID 18738671
3,3-dimethyl-1-[2-(3-methylphenyl)pyrrolidin-1-yl]pentane-1,2-dione
CID 130438738
(2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N'-methylpyrrolidine-2-carbohydrazide
CID 142038755
1-O-tert-butyl 2-O-ethyl 4-(5-sulfanylidene-2H-tetrazol-1-yl)piperidine-1,2-dicarboxylate
CID 67586796
3-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]propanenitrile
CID 58958668
1-(2,2-dimethylbutanoyl)pyrrolidine-2-carbaldehyde
CID 88907637
1-[2-(aminomethyl)pyrrolidin-1-yl]-2,2-dimethylbutan-1-one
CID 63755069
propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
CID 86586326
2,2-dimethyl-1-[2-(2-oxopropyl)pyrrolidin-1-yl]butan-1-one
CID 79540481
lithium;5-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-1,3-oxazole-4-carboxylic acid;methyl 5-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-1,3-oxazole-4-carboxylate;hydroxide
CID 158383798

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[2-(5-sulfanylidene-2H-tetrazol-1-yl)pyrrolidin-1-yl]pentane-1,2-dione?
The IUPAC name of 3,3-dimethyl-1-[2-(5-sulfanylidene-2H-tetrazol-1-yl)pyrrolidin-1-yl]pentane-1,2-dione (CID 58958734) is 3,3-dimethyl-1-[2-(5-sulfanylidene-2H-tetrazol-1-yl)pyrrolidin-1-yl]pentane-1,2-dione.
What is the SMILES notation for 3,3-dimethyl-1-[2-(5-sulfanylidene-2H-tetrazol-1-yl)pyrrolidin-1-yl]pentane-1,2-dione?
The canonical SMILES for 3,3-dimethyl-1-[2-(5-sulfanylidene-2H-tetrazol-1-yl)pyrrolidin-1-yl]pentane-1,2-dione is CCC(C)(C)C(=O)C(=O)N1CCCC1n1[nH]nnc1=S.
What is the InChIKey of 3,3-dimethyl-1-[2-(5-sulfanylidene-2H-tetrazol-1-yl)pyrrolidin-1-yl]pentane-1,2-dione?
The InChIKey is AKQPZEFEAFLVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O2S/c1-4-12(2,3)9(18)10(19)16-7-5-6-8(16)17-11(20)13-14-15-17/h8H,4-7H2,1-3H3,(H,13,15,20).
What are the key properties of 3,3-dimethyl-1-[2-(5-sulfanylidene-2H-tetrazol-1-yl)pyrrolidin-1-yl]pentane-1,2-dione?
3,3-dimethyl-1-[2-(5-sulfanylidene-2H-tetrazol-1-yl)pyrrolidin-1-yl]pentane-1,2-dione has a molecular weight of 297.38 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[2-(5-sulfanylidene-2H-tetrazol-1-yl)pyrrolidin-1-yl]pentane-1,2-dione is sourced from PubChem (CID 58958734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).