5-[(3R,4S)-1-(2-hydroxyethyl)-4-methylpyrrolidin-3-yl]-3H-1,3,4-thiadiazol-2-one

C9H15N3O2S — CID 143651155

IUPAC5-[(3R,4S)-1-(2-hydroxyethyl)-4-methylpyrrolidin-3-yl]-3H-1,3,4-thiadiazol-2-one
SMILESC[C@@H]1CN(CCO)C[C@@H]1c1n[nH]c(=O)s1
InChIInChI=1S/C9H15N3O2S/c1-6-4-12(2-3-13)5-7(6)8-10-11-9(14)15-8/h6-7,13H,2-5H2,1H3,(H,11,14)/t6-,7+/m1/s1
InChIKeyOCGOMTNEMVBSJA-RQJHMYQMSA-N
MW229.30 g/mol
LogP-0.14
Rot. Bonds3

About 5-[(3R,4S)-1-(2-hydroxyethyl)-4-methylpyrrolidin-3-yl]-3H-1,3,4-thiadiazol-2-one

5-[(3R,4S)-1-(2-hydroxyethyl)-4-methylpyrrolidin-3-yl]-3H-1,3,4-thiadiazol-2-one (PubChem CID 143651155) has the molecular formula C9H15N3O2S and a molecular weight of 229.30 g/mol. Its IUPAC name is 5-[(3R,4S)-1-(2-hydroxyethyl)-4-methylpyrrolidin-3-yl]-3H-1,3,4-thiadiazol-2-one.

Molecular Properties

Compound Name5-[(3R,4S)-1-(2-hydroxyethyl)-4-methylpyrrolidin-3-yl]-3H-1,3,4-thiadiazol-2-one
PubChem CID143651155
Molecular FormulaC9H15N3O2S
Molecular Weight229.30 g/mol
Exact Mass229.09
IUPAC Name5-[(3R,4S)-1-(2-hydroxyethyl)-4-methylpyrrolidin-3-yl]-3H-1,3,4-thiadiazol-2-one
SMILESC[C@@H]1CN(CCO)C[C@@H]1c1n[nH]c(=O)s1
InChIInChI=1S/C9H15N3O2S/c1-6-4-12(2-3-13)5-7(6)8-10-11-9(14)15-8/h6-7,13H,2-5H2,1H3,(H,11,14)/t6-,7+/m1/s1
InChIKeyOCGOMTNEMVBSJA-RQJHMYQMSA-N
XLogP-0.14
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3R,4S)-1-(2-hydroxyethyl)-4-methylpyrrolidin-3-yl]-3H-1,3,4-thiadiazol-2-one?
The IUPAC name of 5-[(3R,4S)-1-(2-hydroxyethyl)-4-methylpyrrolidin-3-yl]-3H-1,3,4-thiadiazol-2-one (CID 143651155) is 5-[(3R,4S)-1-(2-hydroxyethyl)-4-methylpyrrolidin-3-yl]-3H-1,3,4-thiadiazol-2-one.
What is the SMILES notation for 5-[(3R,4S)-1-(2-hydroxyethyl)-4-methylpyrrolidin-3-yl]-3H-1,3,4-thiadiazol-2-one?
The canonical SMILES for 5-[(3R,4S)-1-(2-hydroxyethyl)-4-methylpyrrolidin-3-yl]-3H-1,3,4-thiadiazol-2-one is C[C@@H]1CN(CCO)C[C@@H]1c1n[nH]c(=O)s1.
What is the InChIKey of 5-[(3R,4S)-1-(2-hydroxyethyl)-4-methylpyrrolidin-3-yl]-3H-1,3,4-thiadiazol-2-one?
The InChIKey is OCGOMTNEMVBSJA-RQJHMYQMSA-N. The full InChI is InChI=1S/C9H15N3O2S/c1-6-4-12(2-3-13)5-7(6)8-10-11-9(14)15-8/h6-7,13H,2-5H2,1H3,(H,11,14)/t6-,7+/m1/s1.
What are the key properties of 5-[(3R,4S)-1-(2-hydroxyethyl)-4-methylpyrrolidin-3-yl]-3H-1,3,4-thiadiazol-2-one?
5-[(3R,4S)-1-(2-hydroxyethyl)-4-methylpyrrolidin-3-yl]-3H-1,3,4-thiadiazol-2-one has a molecular weight of 229.30 g/mol, XLogP of -0.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R,4S)-1-(2-hydroxyethyl)-4-methylpyrrolidin-3-yl]-3H-1,3,4-thiadiazol-2-one is sourced from PubChem (CID 143651155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).