2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-ethyl-1H-pyrimidin-6-one

C15H15ClN2O3S — CID 136684610

IUPAC2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-ethyl-1H-pyrimidin-6-one
SMILESCCc1cc(=O)[nH]c(SCc2cc(Cl)cc3c2OCOC3)n1
InChIInChI=1S/C15H15ClN2O3S/c1-2-12-5-13(19)18-15(17-12)22-7-10-4-11(16)3-9-6-20-8-21-14(9)10/h3-5H,2,6-8H2,1H3,(H,17,18,19)
InChIKeyJXQCJRZHTDRJCF-UHFFFAOYSA-N
MW338.82 g/mol
LogP3.14
Rot. Bonds4

About 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-ethyl-1H-pyrimidin-6-one

2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-ethyl-1H-pyrimidin-6-one (PubChem CID 136684610) has the molecular formula C15H15ClN2O3S and a molecular weight of 338.82 g/mol. Its IUPAC name is 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-ethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-ethyl-1H-pyrimidin-6-one
PubChem CID136684610
Molecular FormulaC15H15ClN2O3S
Molecular Weight338.82 g/mol
Exact Mass338.05
IUPAC Name2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-ethyl-1H-pyrimidin-6-one
SMILESCCc1cc(=O)[nH]c(SCc2cc(Cl)cc3c2OCOC3)n1
InChIInChI=1S/C15H15ClN2O3S/c1-2-12-5-13(19)18-15(17-12)22-7-10-4-11(16)3-9-6-20-8-21-14(9)10/h3-5H,2,6-8H2,1H3,(H,17,18,19)
InChIKeyJXQCJRZHTDRJCF-UHFFFAOYSA-N
XLogP3.14
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.82
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-ethyl-1H-pyrimidin-6-one with MolForge

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Related Compounds

2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one
CID 136685529
2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-ethyl-1H-pyrimidin-6-one
CID 154840845
3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole
CID 17458708
2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]aniline
CID 2803798
4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]pyridine
CID 97237765
6-chloro-8-[(2,6-dichlorophenyl)sulfanylmethyl]-4H-1,3-benzodioxine
CID 7466968
2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-6-methylaniline
CID 79131094
3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]butan-1-ol
CID 66138360
6-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]pyridin-3-amine
CID 43300931
4-ethyl-2-[(2-methylpyrazol-3-yl)methylsulfanyl]-1H-pyrimidin-6-one
CID 136702231
1-(6-chloro-4H-1,3-benzodioxin-8-yl)propan-2-amine
CID 83893022
N-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-N-methylethanamine
CID 60516856

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-ethyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-ethyl-1H-pyrimidin-6-one (CID 136684610) is 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-ethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-ethyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-ethyl-1H-pyrimidin-6-one is CCc1cc(=O)[nH]c(SCc2cc(Cl)cc3c2OCOC3)n1.
What is the InChIKey of 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-ethyl-1H-pyrimidin-6-one?
The InChIKey is JXQCJRZHTDRJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O3S/c1-2-12-5-13(19)18-15(17-12)22-7-10-4-11(16)3-9-6-20-8-21-14(9)10/h3-5H,2,6-8H2,1H3,(H,17,18,19).
What are the key properties of 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-ethyl-1H-pyrimidin-6-one?
2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-ethyl-1H-pyrimidin-6-one has a molecular weight of 338.82 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-ethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136684610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).