S-(1-methylimidazol-2-yl) (2S)-4-propoxypyrrolidine-2-carbothioate

C12H19N3O2S — CID 134946412

IUPACS-(1-methylimidazol-2-yl) (2S)-4-propoxypyrrolidine-2-carbothioate
SMILESCCCOC1CN[C@H](C(=O)Sc2nccn2C)C1
InChIInChI=1S/C12H19N3O2S/c1-3-6-17-9-7-10(14-8-9)11(16)18-12-13-4-5-15(12)2/h4-5,9-10,14H,3,6-8H2,1-2H3/t9?,10-/m0/s1
InChIKeyVDZFLZSFJCCBAY-AXDSSHIGSA-N
MW269.37 g/mol
LogP1.20
Rot. Bonds5

About S-(1-methylimidazol-2-yl) (2S)-4-propoxypyrrolidine-2-carbothioate

S-(1-methylimidazol-2-yl) (2S)-4-propoxypyrrolidine-2-carbothioate (PubChem CID 134946412) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is S-(1-methylimidazol-2-yl) (2S)-4-propoxypyrrolidine-2-carbothioate.

Molecular Properties

Compound NameS-(1-methylimidazol-2-yl) (2S)-4-propoxypyrrolidine-2-carbothioate
PubChem CID134946412
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC NameS-(1-methylimidazol-2-yl) (2S)-4-propoxypyrrolidine-2-carbothioate
SMILESCCCOC1CN[C@H](C(=O)Sc2nccn2C)C1
InChIInChI=1S/C12H19N3O2S/c1-3-6-17-9-7-10(14-8-9)11(16)18-12-13-4-5-15(12)2/h4-5,9-10,14H,3,6-8H2,1-2H3/t9?,10-/m0/s1
InChIKeyVDZFLZSFJCCBAY-AXDSSHIGSA-N
XLogP1.20
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.20
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,4R)-4-[2-(3-methylimidazol-3-ium-1-yl)acetyl]oxypyrrolidine-2-carboxylic acid
CID 11961579
(2S,4S)-4-[2-(3-methylimidazol-3-ium-1-yl)acetyl]oxypyrrolidine-2-carboxylic acid
CID 25223526
2-(3-methylimidazol-3-ium-1-yl)ethyl (2S)-pyrrolidin-1-ium-2-carboxylate
CID 134856172
(2S,4R)-4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]pyrrolidine-2-carboxylic acid bromide
CID 16720360
(2S,4R)-4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]pyrrolidine-2-carboxylic acid
CID 16720361
2-(3-methylimidazol-3-ium-1-yl)ethyl (2S)-pyrrolidine-2-carboxylate
CID 25198599
1-butyl-3-methylimidazol-3-ium;[(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl] sulfate
CID 60144315
1-butyl-3-methylimidazol-3-ium;[(3R,5S)-5-carbamoylpyrrolidin-3-yl] sulfate
CID 60144317
4-methoxy-N-methyl-N-[(1-methylimidazol-2-yl)methyl]pyrrolidine-2-carboxamide
CID 61213779
N-(3-imidazol-1-ylpropyl)-4-methoxypyrrolidine-2-carboxamide
CID 61214752
N-(1-imidazol-1-ylpropan-2-yl)-4-methoxypyrrolidine-2-carboxamide
CID 61214908
N-(2-imidazol-1-ylcyclopentyl)-4-methoxypyrrolidine-2-carboxamide
CID 61215361

Frequently Asked Questions

What is the IUPAC name of S-(1-methylimidazol-2-yl) (2S)-4-propoxypyrrolidine-2-carbothioate?
The IUPAC name of S-(1-methylimidazol-2-yl) (2S)-4-propoxypyrrolidine-2-carbothioate (CID 134946412) is S-(1-methylimidazol-2-yl) (2S)-4-propoxypyrrolidine-2-carbothioate.
What is the SMILES notation for S-(1-methylimidazol-2-yl) (2S)-4-propoxypyrrolidine-2-carbothioate?
The canonical SMILES for S-(1-methylimidazol-2-yl) (2S)-4-propoxypyrrolidine-2-carbothioate is CCCOC1CN[C@H](C(=O)Sc2nccn2C)C1.
What is the InChIKey of S-(1-methylimidazol-2-yl) (2S)-4-propoxypyrrolidine-2-carbothioate?
The InChIKey is VDZFLZSFJCCBAY-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-3-6-17-9-7-10(14-8-9)11(16)18-12-13-4-5-15(12)2/h4-5,9-10,14H,3,6-8H2,1-2H3/t9?,10-/m0/s1.
What are the key properties of S-(1-methylimidazol-2-yl) (2S)-4-propoxypyrrolidine-2-carbothioate?
S-(1-methylimidazol-2-yl) (2S)-4-propoxypyrrolidine-2-carbothioate has a molecular weight of 269.37 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-(1-methylimidazol-2-yl) (2S)-4-propoxypyrrolidine-2-carbothioate is sourced from PubChem (CID 134946412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).