(2S)-1-(3,3-dimethyl-2-sulfanylidenepentanoyl)pyrrolidine-2-carboxamide

C12H20N2O2S — CID 89363468

IUPAC(2S)-1-(3,3-dimethyl-2-sulfanylidenepentanoyl)pyrrolidine-2-carboxamide
SMILESCCC(C)(C)C(=S)C(=O)N1CCC[C@H]1C(N)=O
InChIInChI=1S/C12H20N2O2S/c1-4-12(2,3)9(17)11(16)14-7-5-6-8(14)10(13)15/h8H,4-7H2,1-3H3,(H2,13,15)/t8-/m0/s1
InChIKeyIGBCLLRLQGHAIZ-QMMMGPOBSA-N
MW256.37 g/mol
LogP1.27
Rot. Bonds4

About (2S)-1-(3,3-dimethyl-2-sulfanylidenepentanoyl)pyrrolidine-2-carboxamide

(2S)-1-(3,3-dimethyl-2-sulfanylidenepentanoyl)pyrrolidine-2-carboxamide (PubChem CID 89363468) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is (2S)-1-(3,3-dimethyl-2-sulfanylidenepentanoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(3,3-dimethyl-2-sulfanylidenepentanoyl)pyrrolidine-2-carboxamide
PubChem CID89363468
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name(2S)-1-(3,3-dimethyl-2-sulfanylidenepentanoyl)pyrrolidine-2-carboxamide
SMILESCCC(C)(C)C(=S)C(=O)N1CCC[C@H]1C(N)=O
InChIInChI=1S/C12H20N2O2S/c1-4-12(2,3)9(17)11(16)14-7-5-6-8(14)10(13)15/h8H,4-7H2,1-3H3,(H2,13,15)/t8-/m0/s1
InChIKeyIGBCLLRLQGHAIZ-QMMMGPOBSA-N
XLogP1.27
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,3-dimethyl-2-sulfanylidenepentanoyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(3,3-dimethyl-2-sulfanylidenepentanoyl)pyrrolidine-2-carboxamide (CID 89363468) is (2S)-1-(3,3-dimethyl-2-sulfanylidenepentanoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(3,3-dimethyl-2-sulfanylidenepentanoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(3,3-dimethyl-2-sulfanylidenepentanoyl)pyrrolidine-2-carboxamide is CCC(C)(C)C(=S)C(=O)N1CCC[C@H]1C(N)=O.
What is the InChIKey of (2S)-1-(3,3-dimethyl-2-sulfanylidenepentanoyl)pyrrolidine-2-carboxamide?
The InChIKey is IGBCLLRLQGHAIZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-4-12(2,3)9(17)11(16)14-7-5-6-8(14)10(13)15/h8H,4-7H2,1-3H3,(H2,13,15)/t8-/m0/s1.
What are the key properties of (2S)-1-(3,3-dimethyl-2-sulfanylidenepentanoyl)pyrrolidine-2-carboxamide?
(2S)-1-(3,3-dimethyl-2-sulfanylidenepentanoyl)pyrrolidine-2-carboxamide has a molecular weight of 256.37 g/mol, XLogP of 1.27, 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-sulfanylidenepentanoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 89363468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).