8-bromo-4-chloro-[1]benzothiolo[3,2-d]pyrimidine

C10H4BrClN2S — CID 12695151

IUPAC8-bromo-4-chloro-[1]benzothiolo[3,2-d]pyrimidine
SMILESClc1ncnc2c1sc1ccc(Br)cc12
InChIInChI=1S/C10H4BrClN2S/c11-5-1-2-7-6(3-5)8-9(15-7)10(12)14-4-13-8/h1-4H
InChIKeyPSWSSRZLBSVIIX-UHFFFAOYSA-N
MW299.58 g/mol
LogP4.26
Rot. Bonds

About 8-bromo-4-chloro-[1]benzothiolo[3,2-d]pyrimidine

8-bromo-4-chloro-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 12695151) has the molecular formula C10H4BrClN2S and a molecular weight of 299.58 g/mol. Its IUPAC name is 8-bromo-4-chloro-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name8-bromo-4-chloro-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID12695151
Molecular FormulaC10H4BrClN2S
Molecular Weight299.58 g/mol
Exact Mass297.90
IUPAC Name8-bromo-4-chloro-[1]benzothiolo[3,2-d]pyrimidine
SMILESClc1ncnc2c1sc1ccc(Br)cc12
InChIInChI=1S/C10H4BrClN2S/c11-5-1-2-7-6(3-5)8-9(15-7)10(12)14-4-13-8/h1-4H
InChIKeyPSWSSRZLBSVIIX-UHFFFAOYSA-N
XLogP4.26
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.58
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-4-chloro-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 8-bromo-4-chloro-[1]benzothiolo[3,2-d]pyrimidine (CID 12695151) is 8-bromo-4-chloro-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 8-bromo-4-chloro-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 8-bromo-4-chloro-[1]benzothiolo[3,2-d]pyrimidine is Clc1ncnc2c1sc1ccc(Br)cc12.
What is the InChIKey of 8-bromo-4-chloro-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is PSWSSRZLBSVIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4BrClN2S/c11-5-1-2-7-6(3-5)8-9(15-7)10(12)14-4-13-8/h1-4H.
What are the key properties of 8-bromo-4-chloro-[1]benzothiolo[3,2-d]pyrimidine?
8-bromo-4-chloro-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 299.58 g/mol, XLogP of 4.26, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-4-chloro-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 12695151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).