S-(2-imidazo[1,2-a]pyrimidin-2-ylethyl) ethanethioate

C10H11N3OS — CID 21265806

IUPACS-(2-imidazo[1,2-a]pyrimidin-2-ylethyl) ethanethioate
SMILESCC(=O)SCCc1cn2cccnc2n1
InChIInChI=1S/C10H11N3OS/c1-8(14)15-6-3-9-7-13-5-2-4-11-10(13)12-9/h2,4-5,7H,3,6H2,1H3
InChIKeyRJCRCXQJUOGMET-UHFFFAOYSA-N
MW221.28 g/mol
LogP1.55
Rot. Bonds3

About S-(2-imidazo[1,2-a]pyrimidin-2-ylethyl) ethanethioate

S-(2-imidazo[1,2-a]pyrimidin-2-ylethyl) ethanethioate (PubChem CID 21265806) has the molecular formula C10H11N3OS and a molecular weight of 221.28 g/mol. Its IUPAC name is S-(2-imidazo[1,2-a]pyrimidin-2-ylethyl) ethanethioate.

Molecular Properties

Compound NameS-(2-imidazo[1,2-a]pyrimidin-2-ylethyl) ethanethioate
PubChem CID21265806
Molecular FormulaC10H11N3OS
Molecular Weight221.28 g/mol
Exact Mass221.06
IUPAC NameS-(2-imidazo[1,2-a]pyrimidin-2-ylethyl) ethanethioate
SMILESCC(=O)SCCc1cn2cccnc2n1
InChIInChI=1S/C10H11N3OS/c1-8(14)15-6-3-9-7-13-5-2-4-11-10(13)12-9/h2,4-5,7H,3,6H2,1H3
InChIKeyRJCRCXQJUOGMET-UHFFFAOYSA-N
XLogP1.55
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-(2-imidazo[1,2-a]pyrimidin-2-ylethyl) ethanethioate?
The IUPAC name of S-(2-imidazo[1,2-a]pyrimidin-2-ylethyl) ethanethioate (CID 21265806) is S-(2-imidazo[1,2-a]pyrimidin-2-ylethyl) ethanethioate.
What is the SMILES notation for S-(2-imidazo[1,2-a]pyrimidin-2-ylethyl) ethanethioate?
The canonical SMILES for S-(2-imidazo[1,2-a]pyrimidin-2-ylethyl) ethanethioate is CC(=O)SCCc1cn2cccnc2n1.
What is the InChIKey of S-(2-imidazo[1,2-a]pyrimidin-2-ylethyl) ethanethioate?
The InChIKey is RJCRCXQJUOGMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3OS/c1-8(14)15-6-3-9-7-13-5-2-4-11-10(13)12-9/h2,4-5,7H,3,6H2,1H3.
What are the key properties of S-(2-imidazo[1,2-a]pyrimidin-2-ylethyl) ethanethioate?
S-(2-imidazo[1,2-a]pyrimidin-2-ylethyl) ethanethioate has a molecular weight of 221.28 g/mol, XLogP of 1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-imidazo[1,2-a]pyrimidin-2-ylethyl) ethanethioate is sourced from PubChem (CID 21265806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).