(7-chloro-9-hydroxy-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl methanedithioate

C10H7ClN2O2S2 — CID 167023198

IUPAC(7-chloro-9-hydroxy-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl methanedithioate
SMILESO=c1cc(CSC=S)nc2c(O)cc(Cl)cn12
InChIInChI=1S/C10H7ClN2O2S2/c11-6-1-8(14)10-12-7(4-17-5-16)2-9(15)13(10)3-6/h1-3,5,14H,4H2
InChIKeyRJQPYBIMKLOSGF-UHFFFAOYSA-N
MW286.77 g/mol
LogP2.24
Rot. Bonds3

About (7-chloro-9-hydroxy-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl methanedithioate

(7-chloro-9-hydroxy-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl methanedithioate (PubChem CID 167023198) has the molecular formula C10H7ClN2O2S2 and a molecular weight of 286.77 g/mol. Its IUPAC name is (7-chloro-9-hydroxy-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl methanedithioate.

Molecular Properties

Compound Name(7-chloro-9-hydroxy-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl methanedithioate
PubChem CID167023198
Molecular FormulaC10H7ClN2O2S2
Molecular Weight286.77 g/mol
Exact Mass285.96
IUPAC Name(7-chloro-9-hydroxy-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl methanedithioate
SMILESO=c1cc(CSC=S)nc2c(O)cc(Cl)cn12
InChIInChI=1S/C10H7ClN2O2S2/c11-6-1-8(14)10-12-7(4-17-5-16)2-9(15)13(10)3-6/h1-3,5,14H,4H2
InChIKeyRJQPYBIMKLOSGF-UHFFFAOYSA-N
XLogP2.24
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.77
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7-chloro-9-hydroxy-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl methanedithioate?
The IUPAC name of (7-chloro-9-hydroxy-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl methanedithioate (CID 167023198) is (7-chloro-9-hydroxy-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl methanedithioate.
What is the SMILES notation for (7-chloro-9-hydroxy-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl methanedithioate?
The canonical SMILES for (7-chloro-9-hydroxy-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl methanedithioate is O=c1cc(CSC=S)nc2c(O)cc(Cl)cn12.
What is the InChIKey of (7-chloro-9-hydroxy-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl methanedithioate?
The InChIKey is RJQPYBIMKLOSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN2O2S2/c11-6-1-8(14)10-12-7(4-17-5-16)2-9(15)13(10)3-6/h1-3,5,14H,4H2.
What are the key properties of (7-chloro-9-hydroxy-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl methanedithioate?
(7-chloro-9-hydroxy-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl methanedithioate has a molecular weight of 286.77 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-9-hydroxy-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl methanedithioate is sourced from PubChem (CID 167023198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).