S-[1-(4-bromopyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate

C10H10BrN3O2S — CID 168707438

IUPACS-[1-(4-bromopyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2nccc(Br)n2)C1
InChIInChI=1S/C10H10BrN3O2S/c1-6(15)17-7-4-9(16)14(5-7)10-12-3-2-8(11)13-10/h2-3,7H,4-5H2,1H3
InChIKeyRVLVQMPEQFDHJI-UHFFFAOYSA-N
MW316.18 g/mol
LogP1.62
Rot. Bonds2

About S-[1-(4-bromopyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate

S-[1-(4-bromopyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168707438) has the molecular formula C10H10BrN3O2S and a molecular weight of 316.18 g/mol. Its IUPAC name is S-[1-(4-bromopyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-(4-bromopyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168707438
Molecular FormulaC10H10BrN3O2S
Molecular Weight316.18 g/mol
Exact Mass314.97
IUPAC NameS-[1-(4-bromopyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2nccc(Br)n2)C1
InChIInChI=1S/C10H10BrN3O2S/c1-6(15)17-7-4-9(16)14(5-7)10-12-3-2-8(11)13-10/h2-3,7H,4-5H2,1H3
InChIKeyRVLVQMPEQFDHJI-UHFFFAOYSA-N
XLogP1.62
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.18
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-(4-Bromopyrimidin-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677870
1-(4-Bromopyrimidin-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168716274
3-Bromo-1-pyrimidin-2-ylpyrrolidin-2-one
CID 18978731
(3S)-3-bromo-1-pyrimidin-2-ylpyrrolidin-2-one
CID 67625709
1-Methyl-3-pyrimidin-2-ylsulfanylpyrrolidine-2,5-dione
CID 18893853
2-[3-(Pyrimidin-2-ylamino)propylsulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 53596286
1-(2-Bromopyrimidin-4-yl)pyrrolidin-2-one
CID 84063051
1-(4-Bromopyrimidin-2-yl)pyrrolidin-2-one
CID 84063052
2-Pyrimidin-2-ylsulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 84231308
(3R)-3-bromo-1-pyrimidin-2-ylpyrrolidin-2-one
CID 95212398
(2S)-2-[3-(pyrimidin-2-ylamino)propylsulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 95232489
(2R)-2-[3-(pyrimidin-2-ylamino)propylsulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 95232490

Frequently Asked Questions

What is the IUPAC name of S-[1-(4-bromopyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-(4-bromopyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate (CID 168707438) is S-[1-(4-bromopyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-(4-bromopyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-(4-bromopyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(c2nccc(Br)n2)C1.
What is the InChIKey of S-[1-(4-bromopyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is RVLVQMPEQFDHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN3O2S/c1-6(15)17-7-4-9(16)14(5-7)10-12-3-2-8(11)13-10/h2-3,7H,4-5H2,1H3.
What are the key properties of S-[1-(4-bromopyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-(4-bromopyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 316.18 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(4-bromopyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168707438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).