8-chloro-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one

C10H5ClN2OS — CID 135856861

IUPAC8-chloro-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c1sc1ccc(Cl)cc12
InChIInChI=1S/C10H5ClN2OS/c11-5-1-2-7-6(3-5)8-9(15-7)10(14)13-4-12-8/h1-4H,(H,12,13,14)
InChIKeyVBWMRLIUGGFJGG-UHFFFAOYSA-N
MW236.68 g/mol
LogP2.79
Rot. Bonds

About 8-chloro-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one

8-chloro-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (PubChem CID 135856861) has the molecular formula C10H5ClN2OS and a molecular weight of 236.68 g/mol. Its IUPAC name is 8-chloro-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name8-chloro-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
PubChem CID135856861
Molecular FormulaC10H5ClN2OS
Molecular Weight236.68 g/mol
Exact Mass235.98
IUPAC Name8-chloro-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c1sc1ccc(Cl)cc12
InChIInChI=1S/C10H5ClN2OS/c11-5-1-2-7-6(3-5)8-9(15-7)10(14)13-4-12-8/h1-4H,(H,12,13,14)
InChIKeyVBWMRLIUGGFJGG-UHFFFAOYSA-N
XLogP2.79
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.68
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 8-chloro-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (CID 135856861) is 8-chloro-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 8-chloro-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 8-chloro-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is O=c1[nH]cnc2c1sc1ccc(Cl)cc12.
What is the InChIKey of 8-chloro-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The InChIKey is VBWMRLIUGGFJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClN2OS/c11-5-1-2-7-6(3-5)8-9(15-7)10(14)13-4-12-8/h1-4H,(H,12,13,14).
What are the key properties of 8-chloro-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
8-chloro-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one has a molecular weight of 236.68 g/mol, XLogP of 2.79, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135856861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).