4-[5-[(2S)-pyrrolidin-2-yl]imidazol-1-yl]thiane 1-oxide

C12H19N3OS — CID 104943786

IUPAC4-[5-[(2S)-pyrrolidin-2-yl]imidazol-1-yl]thiane 1-oxide
SMILESO=S1CCC(n2cncc2[C@@H]2CCCN2)CC1
InChIInChI=1S/C12H19N3OS/c16-17-6-3-10(4-7-17)15-9-13-8-12(15)11-2-1-5-14-11/h8-11,14H,1-7H2/t10?,11-,17?/m0/s1
InChIKeyOYFNJGFOCWXZSR-GCULGPDHSA-N
MW253.37 g/mol
LogP1.39
Rot. Bonds2

About 4-[5-[(2S)-pyrrolidin-2-yl]imidazol-1-yl]thiane 1-oxide

4-[5-[(2S)-pyrrolidin-2-yl]imidazol-1-yl]thiane 1-oxide (PubChem CID 104943786) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is 4-[5-[(2S)-pyrrolidin-2-yl]imidazol-1-yl]thiane 1-oxide.

Molecular Properties

Compound Name4-[5-[(2S)-pyrrolidin-2-yl]imidazol-1-yl]thiane 1-oxide
PubChem CID104943786
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC Name4-[5-[(2S)-pyrrolidin-2-yl]imidazol-1-yl]thiane 1-oxide
SMILESO=S1CCC(n2cncc2[C@@H]2CCCN2)CC1
InChIInChI=1S/C12H19N3OS/c16-17-6-3-10(4-7-17)15-9-13-8-12(15)11-2-1-5-14-11/h8-11,14H,1-7H2/t10?,11-,17?/m0/s1
InChIKeyOYFNJGFOCWXZSR-GCULGPDHSA-N
XLogP1.39
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-cyclopentyl-5-pyrrolidin-2-ylimidazole
CID 114703551
1-propyl-4-(5-pyrrolidin-2-ylimidazol-1-yl)piperidine
CID 114705022
2-[3-(4-ethylcyclohexyl)imidazol-4-yl]piperidine
CID 114704600
2-[3-(3,4-dimethylcyclohexyl)imidazol-4-yl]piperidine
CID 114706331
1-(2,2-dimethylcyclopentyl)-5-[(2S)-pyrrolidin-2-yl]imidazole
CID 104943398
1-(2,4-dimethylcyclohexyl)-5-pyrrolidin-2-ylimidazole
CID 114706222
N-methyl-2-[3-(1-oxothian-4-yl)imidazol-4-yl]propan-2-amine
CID 114708440
1-(2,2-dimethylcyclohexyl)-5-pyrrolidin-2-ylimidazole
CID 114706666
1-ethyl-5-pyrrolidin-2-ylimidazole
CID 66134082
2-[3-(2,3-dimethylcyclohexyl)imidazol-4-yl]piperidine
CID 114703362
1-(5-piperidin-2-ylimidazol-1-yl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 114704870
1-(1-methylcyclobutyl)-5-pyrrolidin-2-ylimidazole
CID 114707392

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(2S)-pyrrolidin-2-yl]imidazol-1-yl]thiane 1-oxide?
The IUPAC name of 4-[5-[(2S)-pyrrolidin-2-yl]imidazol-1-yl]thiane 1-oxide (CID 104943786) is 4-[5-[(2S)-pyrrolidin-2-yl]imidazol-1-yl]thiane 1-oxide.
What is the SMILES notation for 4-[5-[(2S)-pyrrolidin-2-yl]imidazol-1-yl]thiane 1-oxide?
The canonical SMILES for 4-[5-[(2S)-pyrrolidin-2-yl]imidazol-1-yl]thiane 1-oxide is O=S1CCC(n2cncc2[C@@H]2CCCN2)CC1.
What is the InChIKey of 4-[5-[(2S)-pyrrolidin-2-yl]imidazol-1-yl]thiane 1-oxide?
The InChIKey is OYFNJGFOCWXZSR-GCULGPDHSA-N. The full InChI is InChI=1S/C12H19N3OS/c16-17-6-3-10(4-7-17)15-9-13-8-12(15)11-2-1-5-14-11/h8-11,14H,1-7H2/t10?,11-,17?/m0/s1.
What are the key properties of 4-[5-[(2S)-pyrrolidin-2-yl]imidazol-1-yl]thiane 1-oxide?
4-[5-[(2S)-pyrrolidin-2-yl]imidazol-1-yl]thiane 1-oxide has a molecular weight of 253.37 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(2S)-pyrrolidin-2-yl]imidazol-1-yl]thiane 1-oxide is sourced from PubChem (CID 104943786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).