2-[(2-chlorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one

C12H9ClN4OS — CID 135657664

IUPAC2-[(2-chlorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one
SMILESO=c1[nH]c(SCc2ccccc2Cl)nc2nc[nH]c12
InChIInChI=1S/C12H9ClN4OS/c13-8-4-2-1-3-7(8)5-19-12-16-10-9(11(18)17-12)14-6-15-10/h1-4,6H,5H2,(H2,14,15,16,17,18)
InChIKeySCMKSDLKGKSGDM-UHFFFAOYSA-N
MW292.75 g/mol
LogP2.59
Rot. Bonds3

About 2-[(2-chlorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one

2-[(2-chlorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one (PubChem CID 135657664) has the molecular formula C12H9ClN4OS and a molecular weight of 292.75 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one
PubChem CID135657664
Molecular FormulaC12H9ClN4OS
Molecular Weight292.75 g/mol
Exact Mass292.02
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one
SMILESO=c1[nH]c(SCc2ccccc2Cl)nc2nc[nH]c12
InChIInChI=1S/C12H9ClN4OS/c13-8-4-2-1-3-7(8)5-19-12-16-10-9(11(18)17-12)14-6-15-10/h1-4,6H,5H2,(H2,14,15,16,17,18)
InChIKeySCMKSDLKGKSGDM-UHFFFAOYSA-N
XLogP2.59
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.75
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(pyridin-4-ylmethylsulfanyl)-1,7-dihydropurin-6-one
CID 135999044
2-[(4-fluorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one
CID 135509365
2-[(2-chlorophenyl)methylsulfanyl]-5-ethyl-4-methyl-1H-pyrimidin-6-one
CID 135561969
2-[(2-chlorophenyl)methylsulfanyl]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
CID 136683788
2-pentylsulfanyl-1,7-dihydropurin-6-one
CID 135469329
6-bromo-2-[(2-chlorophenyl)methylsulfanyl]-1H-imidazo[4,5-b]pyridine
CID 3887128
(2R)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]-2-phenylacetic acid
CID 136911944
2-chloro-1,7-dihydropurin-6-one
CID 135421792
2-chloro-1,7-dihydropurin-6-one
CID 160598455
2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,7-dihydropurin-6-one
CID 135525865
2-[2-(2-methyl-1-benzofuran-3-yl)-2-oxoethyl]sulfanyl-1,7-dihydropurin-6-one
CID 135999001
2-phenyl-1,7-dihydropurin-6-one
CID 135531822

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one (CID 135657664) is 2-[(2-chlorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one is O=c1[nH]c(SCc2ccccc2Cl)nc2nc[nH]c12.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one?
The InChIKey is SCMKSDLKGKSGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4OS/c13-8-4-2-1-3-7(8)5-19-12-16-10-9(11(18)17-12)14-6-15-10/h1-4,6H,5H2,(H2,14,15,16,17,18).
What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one?
2-[(2-chlorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one has a molecular weight of 292.75 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one is sourced from PubChem (CID 135657664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).