3-[(3-bromoimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]thiolane 1,1-dioxide

C11H12BrN3O2S2 — CID 3259185

IUPAC3-[(3-bromoimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(SCc2nc3ncccn3c2Br)C1
InChIInChI=1S/C11H12BrN3O2S2/c12-10-9(14-11-13-3-1-4-15(10)11)6-18-8-2-5-19(16,17)7-8/h1,3-4,8H,2,5-7H2
InChIKeyDOQXQVCXDXLXFG-UHFFFAOYSA-N
MW362.27 g/mol
LogP1.91
Rot. Bonds3

About 3-[(3-bromoimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]thiolane 1,1-dioxide

3-[(3-bromoimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]thiolane 1,1-dioxide (PubChem CID 3259185) has the molecular formula C11H12BrN3O2S2 and a molecular weight of 362.27 g/mol. Its IUPAC name is 3-[(3-bromoimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[(3-bromoimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]thiolane 1,1-dioxide
PubChem CID3259185
Molecular FormulaC11H12BrN3O2S2
Molecular Weight362.27 g/mol
Exact Mass360.96
IUPAC Name3-[(3-bromoimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(SCc2nc3ncccn3c2Br)C1
InChIInChI=1S/C11H12BrN3O2S2/c12-10-9(14-11-13-3-1-4-15(10)11)6-18-8-2-5-19(16,17)7-8/h1,3-4,8H,2,5-7H2
InChIKeyDOQXQVCXDXLXFG-UHFFFAOYSA-N
XLogP1.91
TPSA64.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.27
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-bromo-2-[(4-methylpiperidin-1-yl)methyl]imidazo[1,2-a]pyrimidine
CID 23768076
3-bromo-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine
CID 658776
8-[(3-bromoimidazo[1,2-a]pyrimidin-2-yl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 23908255
3-(1-methylimidazol-2-yl)sulfanylthiolane 1,1-dioxide
CID 5128091
3-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)-1,4-thiazinane 1,1-dioxide
CID 80518981
2-(1,1-dioxothiolan-3-yl)sulfanylacetate
CID 3094616
3,7,9-triazatetracyclo[9.2.1.02,10.03,8]tetradeca-2(10),4,6,8-tetraene
CID 115403477
[4-[5-[(1,1-dioxothiolan-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]phenyl]methanamine;hydrochloride
CID 120893466
3-bromo-N-(1,1-dioxothiolan-3-yl)pyridin-2-amine
CID 61373712
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide
CID 63930411
4-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]pyridine-2-carboxylic acid
CID 63651416
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-[2-(1H-imidazol-2-yl)ethyl]acetamide
CID 115649699

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromoimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]thiolane 1,1-dioxide?
The IUPAC name of 3-[(3-bromoimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]thiolane 1,1-dioxide (CID 3259185) is 3-[(3-bromoimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[(3-bromoimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[(3-bromoimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]thiolane 1,1-dioxide is O=S1(=O)CCC(SCc2nc3ncccn3c2Br)C1.
What is the InChIKey of 3-[(3-bromoimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]thiolane 1,1-dioxide?
The InChIKey is DOQXQVCXDXLXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O2S2/c12-10-9(14-11-13-3-1-4-15(10)11)6-18-8-2-5-19(16,17)7-8/h1,3-4,8H,2,5-7H2.
What are the key properties of 3-[(3-bromoimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]thiolane 1,1-dioxide?
3-[(3-bromoimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]thiolane 1,1-dioxide has a molecular weight of 362.27 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromoimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]thiolane 1,1-dioxide is sourced from PubChem (CID 3259185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).