2-(1-methylimidazol-2-yl)sulfanyl-1-pyrrolidin-1-ylethanone

C10H15N3OS — CID 4064035

IUPAC2-(1-methylimidazol-2-yl)sulfanyl-1-pyrrolidin-1-ylethanone
SMILESCn1ccnc1SCC(=O)N1CCCC1
InChIInChI=1S/C10H15N3OS/c1-12-7-4-11-10(12)15-8-9(14)13-5-2-3-6-13/h4,7H,2-3,5-6,8H2,1H3
InChIKeyCRQNCZZFWVZEMZ-UHFFFAOYSA-N
MW225.32 g/mol
LogP1.13
Rot. Bonds3

About 2-(1-methylimidazol-2-yl)sulfanyl-1-pyrrolidin-1-ylethanone

2-(1-methylimidazol-2-yl)sulfanyl-1-pyrrolidin-1-ylethanone (PubChem CID 4064035) has the molecular formula C10H15N3OS and a molecular weight of 225.32 g/mol. Its IUPAC name is 2-(1-methylimidazol-2-yl)sulfanyl-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-(1-methylimidazol-2-yl)sulfanyl-1-pyrrolidin-1-ylethanone
PubChem CID4064035
Molecular FormulaC10H15N3OS
Molecular Weight225.32 g/mol
Exact Mass225.09
IUPAC Name2-(1-methylimidazol-2-yl)sulfanyl-1-pyrrolidin-1-ylethanone
SMILESCn1ccnc1SCC(=O)N1CCCC1
InChIInChI=1S/C10H15N3OS/c1-12-7-4-11-10(12)15-8-9(14)13-5-2-3-6-13/h4,7H,2-3,5-6,8H2,1H3
InChIKeyCRQNCZZFWVZEMZ-UHFFFAOYSA-N
XLogP1.13
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.32
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-methylimidazol-2-yl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 9200850
2-(1-methylimidazol-2-yl)sulfanyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 4881938
1-cyclopentyl-2-(1-methylimidazol-2-yl)sulfanylethanone
CID 115648629
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone
CID 25406812
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 2962917
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone
CID 21007904
2-(1-methylimidazol-2-yl)sulfanylacetohydrazide
CID 63580041
N-(cyclohexylcarbamoyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 40529241
2-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanyl-1-piperidin-1-ylethanone
CID 645257
1-[3-(1-methylimidazol-2-yl)sulfanylpropyl]piperidine
CID 141130542
N-[(1S,2R)-2-methylcyclohexyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 40529252
1-(2-methoxyacetyl)-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]piperidine-4-carboxamide
CID 72922739

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylimidazol-2-yl)sulfanyl-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-(1-methylimidazol-2-yl)sulfanyl-1-pyrrolidin-1-ylethanone (CID 4064035) is 2-(1-methylimidazol-2-yl)sulfanyl-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-(1-methylimidazol-2-yl)sulfanyl-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-(1-methylimidazol-2-yl)sulfanyl-1-pyrrolidin-1-ylethanone is Cn1ccnc1SCC(=O)N1CCCC1.
What is the InChIKey of 2-(1-methylimidazol-2-yl)sulfanyl-1-pyrrolidin-1-ylethanone?
The InChIKey is CRQNCZZFWVZEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3OS/c1-12-7-4-11-10(12)15-8-9(14)13-5-2-3-6-13/h4,7H,2-3,5-6,8H2,1H3.
What are the key properties of 2-(1-methylimidazol-2-yl)sulfanyl-1-pyrrolidin-1-ylethanone?
2-(1-methylimidazol-2-yl)sulfanyl-1-pyrrolidin-1-ylethanone has a molecular weight of 225.32 g/mol, XLogP of 1.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylimidazol-2-yl)sulfanyl-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 4064035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).