(2,2-dimethylthiomorpholin-4-yl)-[(2S,4S)-4-methoxypyrrolidin-2-yl]methanone

C12H22N2O2S — CID 128980849

IUPAC(2,2-dimethylthiomorpholin-4-yl)-[(2S,4S)-4-methoxypyrrolidin-2-yl]methanone
SMILESCO[C@@H]1CN[C@H](C(=O)N2CCSC(C)(C)C2)C1
InChIInChI=1S/C12H22N2O2S/c1-12(2)8-14(4-5-17-12)11(15)10-6-9(16-3)7-13-10/h9-10,13H,4-8H2,1-3H3/t9-,10-/m0/s1
InChIKeyUGKTXHJQPGVHHA-UWVGGRQHSA-N
MW258.39 g/mol
LogP0.72
Rot. Bonds2

About (2,2-dimethylthiomorpholin-4-yl)-[(2S,4S)-4-methoxypyrrolidin-2-yl]methanone

(2,2-dimethylthiomorpholin-4-yl)-[(2S,4S)-4-methoxypyrrolidin-2-yl]methanone (PubChem CID 128980849) has the molecular formula C12H22N2O2S and a molecular weight of 258.39 g/mol. Its IUPAC name is (2,2-dimethylthiomorpholin-4-yl)-[(2S,4S)-4-methoxypyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name(2,2-dimethylthiomorpholin-4-yl)-[(2S,4S)-4-methoxypyrrolidin-2-yl]methanone
PubChem CID128980849
Molecular FormulaC12H22N2O2S
Molecular Weight258.39 g/mol
Exact Mass258.14
IUPAC Name(2,2-dimethylthiomorpholin-4-yl)-[(2S,4S)-4-methoxypyrrolidin-2-yl]methanone
SMILESCO[C@@H]1CN[C@H](C(=O)N2CCSC(C)(C)C2)C1
InChIInChI=1S/C12H22N2O2S/c1-12(2)8-14(4-5-17-12)11(15)10-6-9(16-3)7-13-10/h9-10,13H,4-8H2,1-3H3/t9-,10-/m0/s1
InChIKeyUGKTXHJQPGVHHA-UWVGGRQHSA-N
XLogP0.72
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2,2-dimethylthiomorpholin-4-yl)-[(2S,4S)-4-methoxypyrrolidin-2-yl]methanone?
The IUPAC name of (2,2-dimethylthiomorpholin-4-yl)-[(2S,4S)-4-methoxypyrrolidin-2-yl]methanone (CID 128980849) is (2,2-dimethylthiomorpholin-4-yl)-[(2S,4S)-4-methoxypyrrolidin-2-yl]methanone.
What is the SMILES notation for (2,2-dimethylthiomorpholin-4-yl)-[(2S,4S)-4-methoxypyrrolidin-2-yl]methanone?
The canonical SMILES for (2,2-dimethylthiomorpholin-4-yl)-[(2S,4S)-4-methoxypyrrolidin-2-yl]methanone is CO[C@@H]1CN[C@H](C(=O)N2CCSC(C)(C)C2)C1.
What is the InChIKey of (2,2-dimethylthiomorpholin-4-yl)-[(2S,4S)-4-methoxypyrrolidin-2-yl]methanone?
The InChIKey is UGKTXHJQPGVHHA-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H22N2O2S/c1-12(2)8-14(4-5-17-12)11(15)10-6-9(16-3)7-13-10/h9-10,13H,4-8H2,1-3H3/t9-,10-/m0/s1.
What are the key properties of (2,2-dimethylthiomorpholin-4-yl)-[(2S,4S)-4-methoxypyrrolidin-2-yl]methanone?
(2,2-dimethylthiomorpholin-4-yl)-[(2S,4S)-4-methoxypyrrolidin-2-yl]methanone has a molecular weight of 258.39 g/mol, XLogP of 0.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethylthiomorpholin-4-yl)-[(2S,4S)-4-methoxypyrrolidin-2-yl]methanone is sourced from PubChem (CID 128980849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).